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CHEMBRIDGE-ZINC04842910

 MMsINC code: MMs00800303
Type: Ionized
Formula: C18H30NO4+
SMILES:   O1CC[NH+](CC1)CCOCCOc1cc(OCCCC)ccc1
InChI:   InChI=1/C18H29NO4/c1-2-3-10-22-17-5-4-6-18(16-17)23-15-14-21-13-9-19-7-11-20-12-8-19/h4-6,16H,2-3,7-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.441 g/mol  logS: -2.83746  SlogP: 1.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818174  Sterimol/B1: 3.36147  Sterimol/B2: 3.63094  Sterimol/B3: 4.85997
  Sterimol/B4: 7.42258  Sterimol/L: 18.455 
 
 Surface and Volume Properties
  Accessible surface: 675.468  Positive charged surface: 556.396  Negative charged surface: 119.073  Volume: 343
  Hydrophobic surface: 610.767  Hydrophilic surface: 64.701
 
 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:


MMs00800302
CHEMBRIDGE-ZINC04842910