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CHEMBRIDGE-ZINC04845525

 MMsINC code: MMs00801957
Type: Ionized
Formula: C18H30NO4+
SMILES:   O(CCOCC[NH2+]CCCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C18H29NO4/c1-4-6-16-15-17(21-3)7-8-18(16)23-14-13-22-12-10-19-9-5-11-20-2/h4,7-8,15,19H,1,5-6,9-14H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.441 g/mol  logS: -2.8734  SlogP: 1.41897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123976  Sterimol/B1: 2.84218  Sterimol/B2: 4.23785  Sterimol/B3: 5.09238
  Sterimol/B4: 9.08684  Sterimol/L: 16.8717 
 
 Surface and Volume Properties
  Accessible surface: 697.964  Positive charged surface: 584.424  Negative charged surface: 113.54  Volume: 350
  Hydrophobic surface: 603.531  Hydrophilic surface: 94.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00801956
CHEMBRIDGE-ZINC04845525