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PUBCHEM-ZINC06159422

 MMsINC code: MMs03570546
Type: Ionized
Formula: C25H27ClNO3-
SMILES:   Clc1ccc(cc1)-c1n(CCOc2ccc(cc2)C(C)(C)C)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C25H28ClNO3/c1-25(2,3)19-6-12-22(13-7-19)30-17-16-27-21(11-15-24(28)29)10-14-23(27)18-4-8-20(26)9-5-18/h4-10,12-14H,11,15-17H2,1-3H3,(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.948 g/mol  logS: -7.04204  SlogP: 5.13387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708255  Sterimol/B1: 2.68283  Sterimol/B2: 4.68171  Sterimol/B3: 7.51261
  Sterimol/B4: 8.63941  Sterimol/L: 16.189 
 
 Surface and Volume Properties
  Accessible surface: 725.496  Positive charged surface: 403.034  Negative charged surface: 322.462  Volume: 423.375
  Hydrophobic surface: 582.089  Hydrophilic surface: 143.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03570545
PUBCHEM-ZINC06159422