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PUBCHEM-ZINC05190061

 MMsINC code: MMs03222083
Type: Ionized
Formula: C14H23N2O7-
SMILES:   OC1CCCCC1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C14H24N2O7/c17-11-4-2-1-3-10(11)16(9-14(22)23)6-5-15(7-12(18)19)8-13(20)21/h10-11,17H,1-9H2,(H,18,19)(H,20,21)(H,22,23)/p-1/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.345 g/mol  logS: -0.85979  SlogP: -7.6906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266244  Sterimol/B1: 2.53994  Sterimol/B2: 3.26605  Sterimol/B3: 5.75464
  Sterimol/B4: 8.10727  Sterimol/L: 12.6967 
 
 Surface and Volume Properties
  Accessible surface: 516.723  Positive charged surface: 319.2  Negative charged surface: 197.523  Volume: 301
  Hydrophobic surface: 240.496  Hydrophilic surface: 276.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 2
  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: 0
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Parent related molecule:


MMs03222082
PUBCHEM-ZINC05190061