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PUBCHEM-ZINC06273523

 MMsINC code: MMs03652306
Type: Ionized
Formula: C15H29N2O3-
SMILES:   O=C([O-])C(NC(=O)N(CCCC)CCCC)CC(C)C
InChI:   InChI=1/C15H30N2O3/c1-5-7-9-17(10-8-6-2)15(20)16-13(14(18)19)11-12(3)4/h12-13H,5-11H2,1-4H3,(H,16,20)(H,18,19)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.45266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.408 g/mol  logS: -3.40245  SlogP: 1.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125661  Sterimol/B1: 2.14319  Sterimol/B2: 3.52061  Sterimol/B3: 3.86184
  Sterimol/B4: 11.1103  Sterimol/L: 13.1726 
 
 Surface and Volume Properties
  Accessible surface: 586.522  Positive charged surface: 414.877  Negative charged surface: 171.645  Volume: 308.375
  Hydrophobic surface: 408.519  Hydrophilic surface: 178.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs03652305
PUBCHEM-ZINC06273523