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NCID-ZINC01712399

 MMsINC code: MMs02339116
Type: Neutral
Formula: C8H9NO2
SMILES:   Oc1c(C)c(cnc1C)C=O
InChI:   InChI=1/C8H9NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3-4,11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.24476  SlogP: 1.21654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403054  Sterimol/B1: 2.28688  Sterimol/B2: 2.49249  Sterimol/B3: 2.50158
  Sterimol/B4: 6.07751  Sterimol/L: 9.82857 
 
 Surface and Volume Properties
  Accessible surface: 328.881  Positive charged surface: 224.125  Negative charged surface: 104.757  Volume: 146.5
  Hydrophobic surface: 221.269  Hydrophilic surface: 107.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.