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PUBCHEM-ZINC05380280

 MMsINC code: MMs03252484
Type: Neutral
Formula: C7H13NO3
SMILES:   O(C(=O)CNC(=O)C(C)C)C
InChI:   InChI=1/C7H13NO3/c1-5(2)7(10)8-4-6(9)11-3/h5H,4H2,1-3H3,(H,8,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.58218  SlogP: -0.0684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044912  Sterimol/B1: 2.06988  Sterimol/B2: 2.54639  Sterimol/B3: 3.36101
  Sterimol/B4: 4.9548  Sterimol/L: 13.2499 
 
 Surface and Volume Properties
  Accessible surface: 373.849  Positive charged surface: 279.25  Negative charged surface: 94.5992  Volume: 159.125
  Hydrophobic surface: 248.246  Hydrophilic surface: 125.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.