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PUBCHEM-ZINC04203975

 MMsINC code: MMs03099919
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C1(CNCC1CO)C
InChI:   InChI=1/C7H13NO3/c1-7(6(10)11)4-8-2-5(7)3-9/h5,8-9H,2-4H2,1H3,(H,10,11)/t5-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.6658  SlogP: -0.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350055  Sterimol/B1: 2.08424  Sterimol/B2: 2.76788  Sterimol/B3: 5.01997
  Sterimol/B4: 5.10762  Sterimol/L: 9.65615 
 
 Surface and Volume Properties
  Accessible surface: 330.367  Positive charged surface: 247.407  Negative charged surface: 82.9595  Volume: 152
  Hydrophobic surface: 151.412  Hydrophilic surface: 178.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.