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PUBCHEM-ZINC05159548

 MMsINC code: MMs03215361
Type: Neutral
Formula: C14H23N3O4
SMILES:   OCc1c[nH+]c(C)c([O-])c1CNCCCCC(N)C(O)=O
InChI:   InChI=1/C14H23N3O4/c1-9-13(19)11(10(8-18)6-17-9)7-16-5-3-2-4-12(15)14(20)21/h6,12,16,18-19H,2-5,7-8,15H2,1H3,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -0.11827  SlogP: 0.64982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474522  Sterimol/B1: 2.29361  Sterimol/B2: 2.91307  Sterimol/B3: 3.71491
  Sterimol/B4: 8.21656  Sterimol/L: 16.8473 
 
 Surface and Volume Properties
  Accessible surface: 575.752  Positive charged surface: 421.614  Negative charged surface: 154.138  Volume: 288.625
  Hydrophobic surface: 285.994  Hydrophilic surface: 289.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03215362
PUBCHEM-ZINC05159548