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PUBCHEM-ZINC04203155

 MMsINC code: MMs03099437
Type: Neutral
Formula: C9H15NO4
SMILES:   OC(=O)C1C(CC)C(NC1C)C(O)=O
InChI:   InChI=1/C9H15NO4/c1-3-5-6(8(11)12)4(2)10-7(5)9(13)14/h4-7,10H,3H2,1-2H3,(H,11,12)(H,13,14)/t4-,5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=42.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -0.50045  SlogP: 0.1583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202669  Sterimol/B1: 2.80986  Sterimol/B2: 3.40433  Sterimol/B3: 3.99839
  Sterimol/B4: 5.45809  Sterimol/L: 10.1095 
 
 Surface and Volume Properties
  Accessible surface: 380.635  Positive charged surface: 257.201  Negative charged surface: 123.435  Volume: 186.125
  Hydrophobic surface: 167.477  Hydrophilic surface: 213.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03099438
PUBCHEM-ZINC04203155