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OTAVA-ZINC06166887

 MMsINC code: MMs02608689
Type: Neutral
Formula: C34H33ClF3NO5
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CC(C)C)CC(C)C)c(OC(=O
)\C=C\c2ccccc2)cc3)cc1
InChI:   InChI=1/C34H33ClF3NO5/c1-21(2)18-39(19-22(3)4)20-27-28(43-29(40)17-10-23-8-6-5-7-9-23)16-15-26-30(41)32(33(34(36,37)38)44-31(26)27)42-25-13-11-24(35)12-14-25/h5-17,21-22H,18-20H2,1-4H3/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 628.087 g/mol  logS: -10.3694  SlogP: 9.1871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141273  Sterimol/B1: 2.85222  Sterimol/B2: 2.85311  Sterimol/B3: 7.77833
  Sterimol/B4: 10.6317  Sterimol/L: 22.3944 
 
 Surface and Volume Properties
  Accessible surface: 902.35  Positive charged surface: 456.05  Negative charged surface: 446.301  Volume: 571.375
  Hydrophobic surface: 713.444  Hydrophilic surface: 188.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02608690
OTAVA-ZINC06166887