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PUBCHEM-ZINC03649876

 MMsINC code: MMs03033634
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)CNC(=O)C(CC)C
InChI:   InChI=1/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.68507  SlogP: 0.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589528  Sterimol/B1: 2.56448  Sterimol/B2: 3.31079  Sterimol/B3: 3.43837
  Sterimol/B4: 3.68216  Sterimol/L: 12.9726 
 
 Surface and Volume Properties
  Accessible surface: 365.208  Positive charged surface: 244.911  Negative charged surface: 120.297  Volume: 158.125
  Hydrophobic surface: 177.894  Hydrophilic surface: 187.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03033635
PUBCHEM-ZINC03649876