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OTAVA-ZINC06166808

 MMsINC code: MMs02608561
Type: Neutral
Formula: C31H28ClF4NO5
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN(CCC)CCC)c(OC(=O)c2ccc
(F)cc2)cc3)cc1C
InChI:   InChI=1/C31H28ClF4NO5/c1-4-14-37(15-5-2)17-23-25(41-30(39)19-6-8-20(33)9-7-19)13-11-22-26(38)28(29(31(34,35)36)42-27(22)23)40-21-10-12-24(32)18(3)16-21/h6-13,16H,4-5,14-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.012 g/mol  logS: -9.91553  SlogP: 8.74302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891233  Sterimol/B1: 2.30014  Sterimol/B2: 3.52384  Sterimol/B3: 6.11904
  Sterimol/B4: 10.7228  Sterimol/L: 21.3204 
 
 Surface and Volume Properties
  Accessible surface: 841.069  Positive charged surface: 430.09  Negative charged surface: 410.98  Volume: 522.375
  Hydrophobic surface: 658.431  Hydrophilic surface: 182.638
 
 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


MMs02608562
OTAVA-ZINC06166808