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OTAVA-ZINC01791598

 MMsINC code: MMs02563661
Type: Neutral
Formula: C26H29ClF3NO4
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CC(C)C)CC(C)C)c(O)cc3
)cc1C
InChI:   InChI=1/C26H29ClF3NO4/c1-14(2)11-31(12-15(3)4)13-19-21(32)9-7-18-22(33)24(25(26(28,29)30)35-23(18)19)34-17-6-8-20(27)16(5)10-17/h6-10,14-15,32H,11-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.968 g/mol  logS: -7.54808  SlogP: 7.58232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183965  Sterimol/B1: 4.79063  Sterimol/B2: 4.79555  Sterimol/B3: 5.77798
  Sterimol/B4: 6.74326  Sterimol/L: 15.8363 
 
 Surface and Volume Properties
  Accessible surface: 699.398  Positive charged surface: 393.386  Negative charged surface: 306.013  Volume: 455.375
  Hydrophobic surface: 506.319  Hydrophilic surface: 193.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02563662
OTAVA-ZINC01791598