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OTAVA-ZINC06166808

 MMsINC code: MMs02608562
Type: Ionized
Formula: C31H29ClF4NO5+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+](CCC)CCC)c(OC(=O)c
2ccc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 607.02 g/mol  logS: -9.89114  SlogP: 7.32592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0952607  Sterimol/B1: 2.34115  Sterimol/B2: 2.34302  Sterimol/B3: 6.99644
  Sterimol/B4: 10.2017  Sterimol/L: 21.4376 
 
 Surface and Volume Properties
  Accessible surface: 866.385  Positive charged surface: 445.768  Negative charged surface: 420.617  Volume: 533.625
  Hydrophobic surface: 674.04  Hydrophilic surface: 192.345
 
 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:


MMs02608561
OTAVA-ZINC06166808