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NCID-ZINC04933474

 MMsINC code: MMs02416571
Type: Neutral
Formula: C10H11NO2
SMILES:   O(\N=C(\C)/c1ccccc1)C(=O)C
InChI:   InChI=1/C10H11NO2/c1-8(11-13-9(2)12)10-6-4-3-5-7-10/h3-7H,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -2.22784  SlogP: 1.9737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138345  Sterimol/B1: 2.01233  Sterimol/B2: 2.37817  Sterimol/B3: 2.51224
  Sterimol/B4: 6.31376  Sterimol/L: 13.0389 
 
 Surface and Volume Properties
  Accessible surface: 396.585  Positive charged surface: 223.696  Negative charged surface: 172.889  Volume: 178.75
  Hydrophobic surface: 337.091  Hydrophilic surface: 59.494
 
 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.