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PUBCHEM-ZINC06481116

 MMsINC code: MMs03757504
Type: Neutral
Formula: C7H15NO4
SMILES:   OC1C(N(CC1O)C)C(O)CO
InChI:   InChI=1/C7H15NO4/c1-8-2-4(10)7(12)6(8)5(11)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 1.17289  SlogP: -2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183916  Sterimol/B1: 2.2135  Sterimol/B2: 2.39577  Sterimol/B3: 3.71438
  Sterimol/B4: 5.89121  Sterimol/L: 10.4394 
 
 Surface and Volume Properties
  Accessible surface: 351.611  Positive charged surface: 295.056  Negative charged surface: 56.5546  Volume: 162.5
  Hydrophobic surface: 181.518  Hydrophilic surface: 170.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.