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ACROSORGANICS-ZINC01081261

 MMsINC code: MMs00008517
Type: Neutral
Formula: C9H9NO2
SMILES:   O=C(C)c1nc(ccc1)C(=O)C
InChI:   InChI=1/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -1.05712  SlogP: 1.4868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319347  Sterimol/B1: 1.969  Sterimol/B2: 2.37508  Sterimol/B3: 2.37518
  Sterimol/B4: 6.94106  Sterimol/L: 10.4474 
 
 Surface and Volume Properties
  Accessible surface: 351.291  Positive charged surface: 190.251  Negative charged surface: 161.04  Volume: 159.75
  Hydrophobic surface: 254.923  Hydrophilic surface: 96.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.