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NCID-ZINC01753213

 MMsINC code: MMs02363114
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7194 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: 0.0583701  Sterimol/B1: 2.27368  Sterimol/B2: 2.48669  Sterimol/B3: 4.14997
  Sterimol/B4: 5.38653  Sterimol/L: 13.6279 
 
 Surface and Volume Properties
  Accessible surface: 416.941  Positive charged surface: 259.408  Negative charged surface: 152.103  Volume: 207.75
  Hydrophobic surface: 287.892  Hydrophilic surface: 129.049
 
 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


MMs02363115
NCID-ZINC01753213