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COMGENEX-ZINC06713410

 MMsINC code: MMs01192376
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H18ClNO2/c1-2-21-12-17(15-8-3-4-9-18(15)21)16(11-19(22)23)13-6-5-7-14(20)10-13/h3-10,12,16H,2,11H2,1H3,(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -4.18554  SlogP: 5.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24733  Sterimol/B1: 3.21163  Sterimol/B2: 4.59529  Sterimol/B3: 4.71076
  Sterimol/B4: 8.07919  Sterimol/L: 12.3853 
 
 Surface and Volume Properties
  Accessible surface: 562.139  Positive charged surface: 299.602  Negative charged surface: 257.693  Volume: 313.125
  Hydrophobic surface: 448.662  Hydrophilic surface: 113.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01192377
COMGENEX-ZINC06713410