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OTAVA-ZINC06166890

 MMsINC code: MMs02608695
Type: Neutral
Formula: C35H36F3NO6
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3ccc(OCC)cc3)c2CN2CCC(CC2)C)C(=O)
C=1Oc1ccc(cc1)CCC
InChI:   InChI=1/C35H36F3NO6/c1-4-6-23-7-11-26(12-8-23)43-32-30(40)27-15-16-29(44-34(41)24-9-13-25(14-10-24)42-5-2)28(21-39-19-17-22(3)18-20-39)31(27)45-33(32)35(36,37)38/h7-16,22H,4-6,17-21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 623.668 g/mol  logS: -10.8191  SlogP: 8.60317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588643  Sterimol/B1: 2.51382  Sterimol/B2: 3.57056  Sterimol/B3: 7.31795
  Sterimol/B4: 10.2778  Sterimol/L: 25.3383 
 
 Surface and Volume Properties
  Accessible surface: 960.79  Positive charged surface: 586.976  Negative charged surface: 373.815  Volume: 572.375
  Hydrophobic surface: 738.993  Hydrophilic surface: 221.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02608696
OTAVA-ZINC06166890