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IBS-ZINC02121357

 MMsINC code: MMs01790290
Type: Neutral
Formula: C14H22N2O7
SMILES:   O(N1CCCC1C(=O)NC(CC(O)=O)C(O)=O)C(=O)C(C)(C)C
InChI:   InChI=1/C14H22N2O7/c1-14(2,3)13(22)23-16-6-4-5-9(16)11(19)15-8(12(20)21)7-10(17)18/h8-9H,4-7H2,1-3H3,(H,15,19)(H,17,18)(H,20,21)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=83.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.337 g/mol  logS: -0.9828  SlogP: -0.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790961  Sterimol/B1: 2.49999  Sterimol/B2: 3.96036  Sterimol/B3: 4.4497
  Sterimol/B4: 8.11406  Sterimol/L: 15.1244 
 
 Surface and Volume Properties
  Accessible surface: 562.648  Positive charged surface: 386.253  Negative charged surface: 176.394  Volume: 299.375
  Hydrophobic surface: 306.588  Hydrophilic surface: 256.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01790291
IBS-ZINC02121357