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PUBCHEM-ZINC01753193

 MMsINC code: MMs02820028
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1n(ccc1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C13H13NO2/c1-9-6-10(2)8-11(7-9)14-5-3-4-12(14)13(15)16/h3-8H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.61613  SlogP: 2.79234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120978  Sterimol/B1: 2.28209  Sterimol/B2: 2.54968  Sterimol/B3: 4.10522
  Sterimol/B4: 7.16917  Sterimol/L: 11.55 
 
 Surface and Volume Properties
  Accessible surface: 428.119  Positive charged surface: 242.313  Negative charged surface: 185.806  Volume: 212.25
  Hydrophobic surface: 329.221  Hydrophilic surface: 98.898
 
 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


MMs02820029
PUBCHEM-ZINC01753193