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PUBCHEM-ZINC05907347

 MMsINC code: MMs03439206
Type: Ionized
Formula: C13H23N2O4-
SMILES:   O1C(CN(CC1C)C(=O)NC(C(CC)C)C(=O)[O-])C
InChI:   InChI=1/C13H24N2O4/c1-5-8(2)11(12(16)17)14-13(18)15-6-9(3)19-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/p-1/t8-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=31.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -1.9465  SlogP: -0.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108902  Sterimol/B1: 2.52108  Sterimol/B2: 2.83238  Sterimol/B3: 5.06395
  Sterimol/B4: 6.58996  Sterimol/L: 13.8563 
 
 Surface and Volume Properties
  Accessible surface: 521.274  Positive charged surface: 354.218  Negative charged surface: 167.056  Volume: 271.125
  Hydrophobic surface: 328.714  Hydrophilic surface: 192.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03439205
PUBCHEM-ZINC05907347