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ASINEX-ZINC04384265

 MMsINC code: MMs00328870
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2C)C)c1C
InChI:   InChI=1/C12H13NO2/c1-6-4-7(2)10-9(5-6)8(3)11(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.59196  SlogP: 2.79136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237044  Sterimol/B1: 2.51237  Sterimol/B2: 2.51439  Sterimol/B3: 3.03118
  Sterimol/B4: 6.4055  Sterimol/L: 12.3921 
 
 Surface and Volume Properties
  Accessible surface: 413.932  Positive charged surface: 243.691  Negative charged surface: 164.613  Volume: 202.75
  Hydrophobic surface: 301.826  Hydrophilic surface: 112.106
 
 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


MMs00328871
ASINEX-ZINC04384265