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NCID-ZINC01653922

 MMsINC code: MMs02292798
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-/m1/s1

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Potential Energy
Epot(MMFF94)=25.621 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: 0.0826775  Sterimol/B1: 3.85627  Sterimol/B2: 4.15518  Sterimol/B3: 5.65035
  Sterimol/B4: 6.43032  Sterimol/L: 15.9126 
 
 Surface and Volume Properties
  Accessible surface: 598.659  Positive charged surface: 370.759  Negative charged surface: 227.901  Volume: 309.625
  Hydrophobic surface: 339.834  Hydrophilic surface: 258.825
 
 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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MMs02292797
NCID-ZINC01653922