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CHEMBRIDGE-ZINC03003718

 MMsINC code: MMs00751618
Type: Ionized
Formula: C17H30NO3+
SMILES:   O(CCOCC[NH+](CCCC)C)c1ccccc1OCC
InChI:   InChI=1/C17H29NO3/c1-4-6-11-18(3)12-13-19-14-15-21-17-10-8-7-9-16(17)20-5-2/h7-10H,4-6,11-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -2.87319  SlogP: 1.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312099  Sterimol/B1: 2.46123  Sterimol/B2: 2.52445  Sterimol/B3: 6.61134
  Sterimol/B4: 9.43677  Sterimol/L: 12.836 
 
 Surface and Volume Properties
  Accessible surface: 555.807  Positive charged surface: 448.855  Negative charged surface: 106.952  Volume: 329.125
  Hydrophobic surface: 485.421  Hydrophilic surface: 70.386
 
 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:


MMs00751617
CHEMBRIDGE-ZINC03003718