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ASINEX-ZINC00177590

 MMsINC code: MMs00085326
Type: Ionized
Formula: C14H22NO2+
SMILES:   O(CC(O)C[NH+]1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C14H21NO2/c1-12-4-6-14(7-5-12)17-11-13(16)10-15-8-2-3-9-15/h4-7,13,16H,2-3,8-11H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.13252  SlogP: 0.41342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032745  Sterimol/B1: 3.08157  Sterimol/B2: 3.26608  Sterimol/B3: 3.34108
  Sterimol/B4: 4.21937  Sterimol/L: 17.0727 
 
 Surface and Volume Properties
  Accessible surface: 512.554  Positive charged surface: 387.06  Negative charged surface: 125.494  Volume: 253.75
  Hydrophobic surface: 455.26  Hydrophilic surface: 57.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00085325
ASINEX-ZINC00177590