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NCID-ZINC01753214

 MMsINC code: MMs02363116
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)C1Cc2c([nH]c3c2cccc3)C1C
InChI:   InChI=1/C13H13NO2/c1-7-9(13(15)16)6-10-8-4-2-3-5-11(8)14-12(7)10/h2-5,7,9,14H,6H2,1H3,(H,15,16)/t7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.00069  SlogP: 2.52827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04645  Sterimol/B1: 2.40024  Sterimol/B2: 2.50836  Sterimol/B3: 3.54881
  Sterimol/B4: 6.15758  Sterimol/L: 13.0793 
 
 Surface and Volume Properties
  Accessible surface: 423.658  Positive charged surface: 258.819  Negative charged surface: 158.416  Volume: 207.875
  Hydrophobic surface: 292.389  Hydrophilic surface: 131.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02363117
NCID-ZINC01753214