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PUBCHEM-ZINC06145168

 MMsINC code: MMs03562399
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-/m1/s1

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Potential Energy
Epot(MMFF94)=35.9146 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: 0.207446  Sterimol/B1: 2.29088  Sterimol/B2: 2.53513  Sterimol/B3: 5.1759
  Sterimol/B4: 8.30899  Sterimol/L: 11.9794 
 
 Surface and Volume Properties
  Accessible surface: 456.618  Positive charged surface: 369.136  Negative charged surface: 87.4817  Volume: 232.25
  Hydrophobic surface: 371.715  Hydrophilic surface: 84.903
 
 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


MMs03562400
PUBCHEM-ZINC06145168