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NCID-ZINC03954119

 MMsINC code: MMs02382187
Type: Neutral
Formula: C12H17NO5
SMILES:   O=C1C(C2N(C(CC2)C1C(OC)=O)C)C(OC)=O
InChI:   InChI=1/C12H17NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-9H,4-5H2,1-3H3/t6-,7+,8+,9-

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Potential Energy
Epot(MMFF94)=32.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.27 g/mol  logS: -0.8503  SlogP: -0.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156889  Sterimol/B1: 1.969  Sterimol/B2: 2.86777  Sterimol/B3: 3.90091
  Sterimol/B4: 8.63455  Sterimol/L: 12.5394 
 
 Surface and Volume Properties
  Accessible surface: 458.229  Positive charged surface: 379.216  Negative charged surface: 79.0131  Volume: 230.375
  Hydrophobic surface: 375.37  Hydrophilic surface: 82.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.