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FRINTON-ZINC06130054

 MMsINC code: MMs01728195
Type: Neutral
Formula: C7H13NO3
SMILES:   O1CC(N(CC(O)C)C1=O)C
InChI:   InChI=1/C7H13NO3/c1-5-4-11-7(10)8(5)3-6(2)9/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.33466  SlogP: 0.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179765  Sterimol/B1: 2.21307  Sterimol/B2: 3.0636  Sterimol/B3: 3.52072
  Sterimol/B4: 6.11574  Sterimol/L: 10.3088 
 
 Surface and Volume Properties
  Accessible surface: 341.241  Positive charged surface: 250.64  Negative charged surface: 90.6014  Volume: 155
  Hydrophobic surface: 204.842  Hydrophilic surface: 136.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.