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NCID-ZINC05368549

 MMsINC code: MMs02454894
Type: Neutral
Formula: C14H17NO6
SMILES:   O=C1N(C(CCC(O)=O)C(O)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C14H17NO6/c16-9(17)4-3-8(14(20)21)15-12(18)10-6-1-2-7(5-6)11(10)13(15)19/h6-8,10-11H,1-5H2,(H,16,17)(H,20,21)/t6-,7+,8-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=82.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.291 g/mol  logS: -1.7776  SlogP: 0.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13171  Sterimol/B1: 2.76763  Sterimol/B2: 5.14896  Sterimol/B3: 5.22383
  Sterimol/B4: 5.46115  Sterimol/L: 12.6466 
 
 Surface and Volume Properties
  Accessible surface: 483.73  Positive charged surface: 299.782  Negative charged surface: 183.948  Volume: 255.5
  Hydrophobic surface: 243.72  Hydrophilic surface: 240.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02454895
NCID-ZINC05368549