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COMGENEX-ZINC06724475

 MMsINC code: MMs01195096
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccc(cc1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H18ClNO2/c1-2-21-12-17(15-5-3-4-6-18(15)21)16(11-19(22)23)13-7-9-14(20)10-8-13/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)=56.0477 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: 0.25018  Sterimol/B1: 2.39956  Sterimol/B2: 4.50242  Sterimol/B3: 4.73588
  Sterimol/B4: 8.0126  Sterimol/L: 12.9038 
 
 Surface and Volume Properties
  Accessible surface: 557.489  Positive charged surface: 299.864  Negative charged surface: 253.899  Volume: 313.25
  Hydrophobic surface: 443.332  Hydrophilic surface: 114.157
 
 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


MMs01195097
COMGENEX-ZINC06724475