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NCID-ZINC05022855

 MMsINC code: MMs02429063
Type: Neutral
Formula: C9H13NO3
SMILES:   O1C(CN(C)C1=O)COCC#CC
InChI:   InChI=1/C9H13NO3/c1-3-4-5-12-7-8-6-10(2)9(11)13-8/h8H,5-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.27447  SlogP: 0.476908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451617  Sterimol/B1: 3.10342  Sterimol/B2: 3.33994  Sterimol/B3: 3.48858
  Sterimol/B4: 4.30249  Sterimol/L: 14.9521 
 
 Surface and Volume Properties
  Accessible surface: 431.431  Positive charged surface: 303.351  Negative charged surface: 128.08  Volume: 184.625
  Hydrophobic surface: 296.887  Hydrophilic surface: 134.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.