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NCID-ZINC05373104

 MMsINC code: MMs02456635
Type: Neutral
Formula: C8H15NO4
SMILES:   O1C(C)C(O)C(NC(=O)C)CC1O
InChI:   InChI=1/C8H15NO4/c1-4-8(12)6(9-5(2)10)3-7(11)13-4/h4,6-8,11-12H,3H2,1-2H3,(H,9,10)/t4-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.06658  SlogP: -1.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110537  Sterimol/B1: 2.40209  Sterimol/B2: 2.8662  Sterimol/B3: 3.26956
  Sterimol/B4: 6.2215  Sterimol/L: 11.8196 
 
 Surface and Volume Properties
  Accessible surface: 389.742  Positive charged surface: 271.656  Negative charged surface: 118.085  Volume: 176.5
  Hydrophobic surface: 226.143  Hydrophilic surface: 163.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.