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NCID-ZINC01715311

 MMsINC code: MMs02341217
Type: Neutral
Formula: C9H9NO2
SMILES:   O1CC\C(=C/c2[nH]ccc2)\C1=O
InChI:   InChI=1/C9H9NO2/c11-9-7(3-5-12-9)6-8-2-1-4-10-8/h1-2,4,6,10H,3,5H2/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -0.90892  SlogP: 1.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319058  Sterimol/B1: 2.53864  Sterimol/B2: 2.71449  Sterimol/B3: 3.60135
  Sterimol/B4: 4.3508  Sterimol/L: 11.1368 
 
 Surface and Volume Properties
  Accessible surface: 345.597  Positive charged surface: 194.693  Negative charged surface: 150.905  Volume: 156.5
  Hydrophobic surface: 243.758  Hydrophilic surface: 101.839
 
 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.