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NCID-ZINC05080777

 MMsINC code: MMs02437319
Type: Neutral
Formula: C7H15NO4
SMILES:   O1C(CO)C(NC)C(O)C1OC
InChI:   InChI=1/C7H15NO4/c1-8-5-4(3-9)12-7(11-2)6(5)10/h4-10H,3H2,1-2H3/t4-,5+,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 0.73275  SlogP: -1.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149725  Sterimol/B1: 2.45781  Sterimol/B2: 2.46982  Sterimol/B3: 3.37106
  Sterimol/B4: 6.8881  Sterimol/L: 10.8613 
 
 Surface and Volume Properties
  Accessible surface: 382.518  Positive charged surface: 343.94  Negative charged surface: 38.5781  Volume: 168
  Hydrophobic surface: 269.105  Hydrophilic surface: 113.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.