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PUBCHEM-ZINC01736097

 MMsINC code: MMs02819648
Type: Ionized
Formula: C21H21ClNO2-
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C)c(CC(=O)[O-])c1CCC
InChI:   InChI=1/C21H22ClNO2/c1-3-4-19-18(12-21(24)25)17-11-14(2)5-10-20(17)23(19)13-15-6-8-16(22)9-7-15/h5-11H,3-4,12-13H2,1-2H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.857 g/mol  logS: -5.8666  SlogP: 4.16266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125817  Sterimol/B1: 2.32687  Sterimol/B2: 3.03601  Sterimol/B3: 4.66444
  Sterimol/B4: 9.8012  Sterimol/L: 14.4714 
 
 Surface and Volume Properties
  Accessible surface: 603.922  Positive charged surface: 314.425  Negative charged surface: 285.204  Volume: 347.75
  Hydrophobic surface: 497.805  Hydrophilic surface: 106.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02819647
PUBCHEM-ZINC01736097