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PUBCHEM-ZINC05883647

 MMsINC code: MMs03427571
Type: Neutral
Formula: C9H15NO4
SMILES:   OC1C(CC(CC1N)C(=O)C)C(O)=O
InChI:   InChI=1/C9H15NO4/c1-4(11)5-2-6(9(13)14)8(12)7(10)3-5/h5-8,12H,2-3,10H2,1H3,(H,13,14)/t5-,6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=50.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: 0.52075  SlogP: -0.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262431  Sterimol/B1: 2.60738  Sterimol/B2: 2.81301  Sterimol/B3: 4.39718
  Sterimol/B4: 5.16095  Sterimol/L: 10.3638 
 
 Surface and Volume Properties
  Accessible surface: 371.302  Positive charged surface: 260.494  Negative charged surface: 110.808  Volume: 182.25
  Hydrophobic surface: 189.13  Hydrophilic surface: 182.172
 
 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.