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PUBCHEM-ZINC03615454

 MMsINC code: MMs03022957
Type: Neutral
Formula: C10H15NO3
SMILES:   O1C(CN(CCC)C1=O)COCC#C
InChI:   InChI=1/C10H15NO3/c1-3-5-11-7-9(14-10(11)12)8-13-6-4-2/h2,9H,3,5-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.47305  SlogP: 0.867008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04721  Sterimol/B1: 3.015  Sterimol/B2: 3.13759  Sterimol/B3: 3.19717
  Sterimol/B4: 4.14588  Sterimol/L: 16.1373 
 
 Surface and Volume Properties
  Accessible surface: 449.772  Positive charged surface: 289.45  Negative charged surface: 160.322  Volume: 201.25
  Hydrophobic surface: 324.999  Hydrophilic surface: 124.773
 
 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.