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CHEMBRIDGE-ZINC04868716

 MMsINC code: MMs00806640
Type: Ionized
Formula: C18H30NO3+
SMILES:   O(C(C)C)c1cc(OCCOCC[NH+]2CCCCC2)ccc1
InChI:   InChI=1/C18H29NO3/c1-16(2)22-18-8-6-7-17(15-18)21-14-13-20-12-11-19-9-4-3-5-10-19/h6-8,15-16H,3-5,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.91035  SlogP: 1.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186935  Sterimol/B1: 2.58996  Sterimol/B2: 4.43589  Sterimol/B3: 6.15365
  Sterimol/B4: 6.57552  Sterimol/L: 14.4412 
 
 Surface and Volume Properties
  Accessible surface: 627.922  Positive charged surface: 506.878  Negative charged surface: 121.044  Volume: 332.75
  Hydrophobic surface: 563.927  Hydrophilic surface: 63.995
 
 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:


MMs00806639
CHEMBRIDGE-ZINC04868716