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CHEMBRIDGE-ZINC03003614

 MMsINC code: MMs00751544
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CCOCC[NH2+]CC=C)c1cc(OCC)ccc1
InChI:   InChI=1/C15H23NO3/c1-3-8-16-9-10-17-11-12-19-15-7-5-6-14(13-15)18-4-2/h3,5-7,13,16H,1,4,8-12H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.19427  SlogP: 1.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111313  Sterimol/B1: 2.5059  Sterimol/B2: 3.34577  Sterimol/B3: 5.49662
  Sterimol/B4: 7.68875  Sterimol/L: 14.828 
 
 Surface and Volume Properties
  Accessible surface: 603.264  Positive charged surface: 459.884  Negative charged surface: 143.38  Volume: 288.875
  Hydrophobic surface: 492.653  Hydrophilic surface: 110.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00751543
CHEMBRIDGE-ZINC03003614