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ASINEX-ZINC00276476

 MMsINC code: MMs00106136
Type: Ionized
Formula: C14H22NO3-
SMILES:   O=C(NC1CCCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H23NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h10-12H,1-9H2,(H,15,16)(H,17,18)/p-1/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.05445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.58632  SlogP: 0.9916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10568  Sterimol/B1: 3.43905  Sterimol/B2: 3.55955  Sterimol/B3: 4.05063
  Sterimol/B4: 5.05039  Sterimol/L: 13.6389 
 
 Surface and Volume Properties
  Accessible surface: 472.469  Positive charged surface: 350.188  Negative charged surface: 122.281  Volume: 251.375
  Hydrophobic surface: 389.594  Hydrophilic surface: 82.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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: 1
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Parent related molecule:


MMs00106135
ASINEX-ZINC00276476