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ASINEX-ZINC00201370

 MMsINC code: MMs00091266
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(CC[NH+]1CCCCC1)CC
InChI:   InChI=1/C18H29NO2/c1-3-18(20,12-15-19-13-6-5-7-14-19)16-8-10-17(11-9-16)21-4-2/h8-11,20H,3-7,12-15H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -2.89189  SlogP: 2.4533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592427  Sterimol/B1: 2.26806  Sterimol/B2: 2.71555  Sterimol/B3: 4.11173
  Sterimol/B4: 8.47892  Sterimol/L: 17.706 
 
 Surface and Volume Properties
  Accessible surface: 597.677  Positive charged surface: 466.783  Negative charged surface: 130.894  Volume: 326.5
  Hydrophobic surface: 502.647  Hydrophilic surface: 95.03
 
 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:


MMs00091265
ASINEX-ZINC00201370