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PUBCHEM-ZINC03802232

 MMsINC code: MMs03076709
Type: Neutral
Formula: C12H16N2O4
SMILES:   OC1CC2(N3C=C(C)C(=O)NC3=O)C(C2)C1CO
InChI:   InChI=1/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=33.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -0.77281  SlogP: -0.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163018  Sterimol/B1: 2.12179  Sterimol/B2: 3.95594  Sterimol/B3: 3.99377
  Sterimol/B4: 6.93328  Sterimol/L: 12.8884 
 
 Surface and Volume Properties
  Accessible surface: 448.797  Positive charged surface: 306.301  Negative charged surface: 142.496  Volume: 229.125
  Hydrophobic surface: 233.014  Hydrophilic surface: 215.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.