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OTAVA-ZINC06166785

 MMsINC code: MMs02608534
Type: Ionized
Formula: C32H30ClF3NO5+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+]2CCC(CC2)C)c(OC(=O
)c2ccc(cc2)C)cc3)cc1C
InChI:   InChI=1/C32H29ClF3NO5/c1-18-4-6-21(7-5-18)31(39)41-26-11-9-23-27(38)29(40-22-8-10-25(33)20(3)16-22)30(32(34,35)36)42-28(23)24(26)17-37-14-12-19(2)13-15-37/h4-11,16,19H,12-15,17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 601.041 g/mol  logS: -10.2815  SlogP: 7.10514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536583  Sterimol/B1: 2.42098  Sterimol/B2: 3.88155  Sterimol/B3: 4.2075
  Sterimol/B4: 10.945  Sterimol/L: 22.4198 
 
 Surface and Volume Properties
  Accessible surface: 861.375  Positive charged surface: 476.242  Negative charged surface: 385.133  Volume: 537.375
  Hydrophobic surface: 713.898  Hydrophilic surface: 147.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02608533
OTAVA-ZINC06166785