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PUBCHEM-ZINC05441068

 MMsINC code: MMs03269816
Type: Ionized
Formula: C15H25N2O5-
SMILES:   O1C(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)C1C(=O)[O-]
InChI:   InChI=1/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=1.95769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -3.60229  SlogP: -0.8031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955678  Sterimol/B1: 3.32232  Sterimol/B2: 4.4127  Sterimol/B3: 4.68719
  Sterimol/B4: 5.79364  Sterimol/L: 15.2974 
 
 Surface and Volume Properties
  Accessible surface: 567.029  Positive charged surface: 361.506  Negative charged surface: 205.523  Volume: 306.125
  Hydrophobic surface: 356.624  Hydrophilic surface: 210.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03269815
PUBCHEM-ZINC05441068