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PUBCHEM-ZINC05481099

 MMsINC code: MMs03281719
Type: Neutral
Formula: C11H13NO2
SMILES:   O(\N=C\CCc1ccccc1)C(=O)C
InChI:   InChI=1/C11H13NO2/c1-10(13)14-12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,9H,5,8H2,1H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -1.86507  SlogP: 2.16807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294943  Sterimol/B1: 2.7007  Sterimol/B2: 2.99021  Sterimol/B3: 3.82036
  Sterimol/B4: 3.86105  Sterimol/L: 15.423 
 
 Surface and Volume Properties
  Accessible surface: 439.779  Positive charged surface: 269.05  Negative charged surface: 170.728  Volume: 195
  Hydrophobic surface: 368.095  Hydrophilic surface: 71.684
 
 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.