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AURORAFEINCHEMIE-ZINC02562441

 MMsINC code: MMs00454788
Type: Ionized
Formula: C14H23N2O2+
SMILES:   O(Cc1ccccc1)C(=O)NCCCCCC[NH3+]
InChI:   InChI=1/C14H22N2O2/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12,15H2,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -2.08188  SlogP: 1.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324468  Sterimol/B1: 2.20357  Sterimol/B2: 3.63142  Sterimol/B3: 3.65617
  Sterimol/B4: 5.84704  Sterimol/L: 19.7155 
 
 Surface and Volume Properties
  Accessible surface: 578.602  Positive charged surface: 441.312  Negative charged surface: 137.291  Volume: 268
  Hydrophobic surface: 424.01  Hydrophilic surface: 154.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00454787
AURORAFEINCHEMIE-ZINC02562441