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PUBCHEM-ZINC01995739

 MMsINC code: MMs02838910
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)CCc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C13H15NO2/c1-8-3-5-12-11(7-8)10(9(2)14-12)4-6-13(15)16/h3,5,7,14H,4,6H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.37488  SlogP: 2.80191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619998  Sterimol/B1: 2.43368  Sterimol/B2: 2.6808  Sterimol/B3: 3.05413
  Sterimol/B4: 7.27006  Sterimol/L: 12.2945 
 
 Surface and Volume Properties
  Accessible surface: 446.453  Positive charged surface: 270.384  Negative charged surface: 171.572  Volume: 219.375
  Hydrophobic surface: 317.12  Hydrophilic surface: 129.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02838911
PUBCHEM-ZINC01995739