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PUBCHEM-ZINC05592104

 MMsINC code: MMs03316301
Type: Neutral
Formula: C9H15NO4
SMILES:   O1CCCC1CNC(=O)C(OCC)=O
InChI:   InChI=1/C9H15NO4/c1-2-13-9(12)8(11)10-6-7-4-3-5-14-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=45.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.19351  SlogP: -0.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308649  Sterimol/B1: 2.53755  Sterimol/B2: 3.15904  Sterimol/B3: 3.2871
  Sterimol/B4: 3.67187  Sterimol/L: 15.5187 
 
 Surface and Volume Properties
  Accessible surface: 438.937  Positive charged surface: 326.958  Negative charged surface: 111.979  Volume: 192.875
  Hydrophobic surface: 305.753  Hydrophilic surface: 133.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.