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NCID-ZINC05538152

 MMsINC code: MMs02470886
Type: Neutral
Formula: C7H13NO4
SMILES:   OC1C2(O)NC(CC1O)C(O)C2
InChI:   InChI=1/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.6955  SlogP: -2.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.502303  Sterimol/B1: 2.50264  Sterimol/B2: 2.69961  Sterimol/B3: 4.5001
  Sterimol/B4: 5.08545  Sterimol/L: 8.67942 
 
 Surface and Volume Properties
  Accessible surface: 329.514  Positive charged surface: 247.861  Negative charged surface: 81.6525  Volume: 153.625
  Hydrophobic surface: 132.923  Hydrophilic surface: 196.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.