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PUBCHEM-ZINC01607214

 MMsINC code: MMs02815991
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1ccc(cc1)Cn1cc(c2cc(ccc12)C)CC(O)=O
InChI:   InChI=1/C18H16ClNO2/c1-12-2-7-17-16(8-12)14(9-18(21)22)11-20(17)10-13-3-5-15(19)6-4-13/h2-8,11H,9-10H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -4.57577  SlogP: 4.54489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112223  Sterimol/B1: 2.44107  Sterimol/B2: 3.6796  Sterimol/B3: 4.48241
  Sterimol/B4: 8.62139  Sterimol/L: 14.612 
 
 Surface and Volume Properties
  Accessible surface: 553.934  Positive charged surface: 291.335  Negative charged surface: 258.936  Volume: 296.375
  Hydrophobic surface: 444.213  Hydrophilic surface: 109.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02815992
PUBCHEM-ZINC01607214