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ASINEX-ZINC04244983

 MMsINC code: MMs00321468
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C12H13NO2/c1-7-8(2)13(3)11-5-4-9(12(14)15)6-10(7)11/h4-6H,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.01205  SlogP: 2.85254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219216  Sterimol/B1: 2.00525  Sterimol/B2: 2.51201  Sterimol/B3: 2.5241
  Sterimol/B4: 7.20042  Sterimol/L: 12.6743 
 
 Surface and Volume Properties
  Accessible surface: 411.851  Positive charged surface: 255.943  Negative charged surface: 150.103  Volume: 206.125
  Hydrophobic surface: 307.732  Hydrophilic surface: 104.119
 
 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


MMs00321469
ASINEX-ZINC04244983