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ASINEX-ZINC00377618

 MMsINC code: MMs00126489
Type: Ionized
Formula: C15H22NO3-
SMILES:   O=C(NC1CCCCC1)C1CC(=CCC1C(=O)[O-])C
InChI:   InChI=1/C15H23NO3/c1-10-7-8-12(15(18)19)13(9-10)14(17)16-11-5-3-2-4-6-11/h7,11-13H,2-6,8-9H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.98483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -1.7524  SlogP: 1.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514491  Sterimol/B1: 2.26857  Sterimol/B2: 3.08745  Sterimol/B3: 3.23363
  Sterimol/B4: 7.14273  Sterimol/L: 15.2527 
 
 Surface and Volume Properties
  Accessible surface: 500.004  Positive charged surface: 353.99  Negative charged surface: 146.014  Volume: 265
  Hydrophobic surface: 394.323  Hydrophilic surface: 105.681
 
 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:


MMs00126488
ASINEX-ZINC00377618