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NCID-ZINC05502176

 MMsINC code: MMs02468941
Type: Neutral
Formula: C7H11NO6
SMILES:   O1C2NC(OC2C(O)C1C(O)CO)=O
InChI:   InChI=1/C7H11NO6/c9-1-2(10)4-3(11)5-6(13-4)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2-,3-,4-,5+,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: 0.44664  SlogP: -2.4662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884427  Sterimol/B1: 2.69227  Sterimol/B2: 2.90861  Sterimol/B3: 3.127
  Sterimol/B4: 5.34249  Sterimol/L: 12.3179 
 
 Surface and Volume Properties
  Accessible surface: 367.74  Positive charged surface: 250.112  Negative charged surface: 117.627  Volume: 163.5
  Hydrophobic surface: 104.978  Hydrophilic surface: 262.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.