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NCID-ZINC04887271

 MMsINC code: MMs02412647
Type: Neutral
Formula: C12H19NO5
SMILES:   OC1C(C2N(C(CC2)C1C(OC)=O)C)C(OC)=O
InChI:   InChI=1/C12H19NO5/c1-13-6-4-5-7(13)9(12(16)18-3)10(14)8(6)11(15)17-2/h6-10,14H,4-5H2,1-3H3/t6-,7+,8+,9-,10+

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Potential Energy
Epot(MMFF94)=67.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -0.31641  SlogP: -0.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163298  Sterimol/B1: 1.969  Sterimol/B2: 2.77693  Sterimol/B3: 3.91577
  Sterimol/B4: 8.62353  Sterimol/L: 12.6763 
 
 Surface and Volume Properties
  Accessible surface: 458.488  Positive charged surface: 389.17  Negative charged surface: 69.3181  Volume: 236.25
  Hydrophobic surface: 377.496  Hydrophilic surface: 80.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02412648
NCID-ZINC04887271