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CHEMBRIDGE-ZINC04978523

 MMsINC code: MMs00817220
Type: Ionized
Formula: C15H22NO2+
SMILES:   O(CC[NH+](CC=C)CC=C)c1cc(OC)ccc1
InChI:   InChI=1/C15H21NO2/c1-4-9-16(10-5-2)11-12-18-15-8-6-7-14(13-15)17-3/h4-8,13H,1-2,9-12H2,3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.3516  SlogP: 1.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677367  Sterimol/B1: 3.29909  Sterimol/B2: 3.75006  Sterimol/B3: 4.01147
  Sterimol/B4: 6.04988  Sterimol/L: 15.6807 
 
 Surface and Volume Properties
  Accessible surface: 528.135  Positive charged surface: 374.969  Negative charged surface: 153.166  Volume: 278.25
  Hydrophobic surface: 407.328  Hydrophilic surface: 120.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00817219
CHEMBRIDGE-ZINC04978523