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PUBCHEM-ZINC05134032

 MMsINC code: MMs03208953
Type: Neutral
Formula: C9H13NO3
SMILES:   O=C1N(CO)C(=O)C2C1CCCC2
InChI:   InChI=1/C9H13NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h6-7,11H,1-5H2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.30716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -0.79201  SlogP: 0.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972021  Sterimol/B1: 2.57496  Sterimol/B2: 3.29178  Sterimol/B3: 3.39809
  Sterimol/B4: 4.65724  Sterimol/L: 11.2622 
 
 Surface and Volume Properties
  Accessible surface: 362.794  Positive charged surface: 256.513  Negative charged surface: 106.281  Volume: 170
  Hydrophobic surface: 222.766  Hydrophilic surface: 140.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.