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PUBCHEM-ZINC03053618

 MMsINC code: MMs02986956
Type: Neutral
Formula: C8H9NO2
SMILES:   O(C(=O)\C=C\c1cc[nH]c1)C
InChI:   InChI=1/C8H9NO2/c1-11-8(10)3-2-7-4-5-9-6-7/h2-6,9H,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.71565  SlogP: 1.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784274  Sterimol/B1: 2.37365  Sterimol/B2: 2.37674  Sterimol/B3: 3.21499
  Sterimol/B4: 3.87835  Sterimol/L: 13.0377 
 
 Surface and Volume Properties
  Accessible surface: 359.132  Positive charged surface: 216.17  Negative charged surface: 142.961  Volume: 151.75
  Hydrophobic surface: 232.691  Hydrophilic surface: 126.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.