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OTAVA-ZINC06166826

 MMsINC code: MMs02608596
Type: Ionized
Formula: C31H28ClF3NO6+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+]2CCC(CC2)C)c(OC(=O
)c2ccc(OC)cc2)cc3)cc1
InChI:   InChI=1/C31H27ClF3NO6/c1-18-13-15-36(16-14-18)17-24-25(41-30(38)19-3-7-21(39-2)8-4-19)12-11-23-26(37)28(29(31(33,34)35)42-27(23)24)40-22-9-5-20(32)6-10-22/h3-12,18H,13-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 603.013 g/mol  logS: -9.69748  SlogP: 6.4969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751428  Sterimol/B1: 2.26265  Sterimol/B2: 3.22663  Sterimol/B3: 4.69986
  Sterimol/B4: 13.942  Sterimol/L: 22.2495 
 
 Surface and Volume Properties
  Accessible surface: 879.171  Positive charged surface: 502.912  Negative charged surface: 376.259  Volume: 525.5
  Hydrophobic surface: 713.742  Hydrophilic surface: 165.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02608595
OTAVA-ZINC06166826