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SIAL-ZINC04829980

 MMsINC code: MMs03926354
Type: Neutral
Formula: C8H9NO2
SMILES:   O=C1N(CC#CC)C(=O)CC1
InChI:   InChI=1/C8H9NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h4-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.20616  SlogP: 0.158708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171465  Sterimol/B1: 2.3927  Sterimol/B2: 3.97684  Sterimol/B3: 4.01685
  Sterimol/B4: 4.42808  Sterimol/L: 11.1269 
 
 Surface and Volume Properties
  Accessible surface: 356.884  Positive charged surface: 208.419  Negative charged surface: 148.465  Volume: 150.875
  Hydrophobic surface: 226.06  Hydrophilic surface: 130.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.