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CHEMBRIDGE-ZINC02822744

 MMsINC code: MMs00719455
Type: Ionized
Formula: C18H30NO3+
SMILES:   O1C(C[NH+](CC1C)CCOCCOc1cc(ccc1)CC)C
InChI:   InChI=1/C18H29NO3/c1-4-17-6-5-7-18(12-17)21-11-10-20-9-8-19-13-15(2)22-16(3)14-19/h5-7,12,15-16H,4,8-11,13-14H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -3.38644  SlogP: 1.33647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1919  Sterimol/B1: 3.30683  Sterimol/B2: 3.37744  Sterimol/B3: 5.43615
  Sterimol/B4: 7.91329  Sterimol/L: 13.8807 
 
 Surface and Volume Properties
  Accessible surface: 605.631  Positive charged surface: 476.291  Negative charged surface: 129.34  Volume: 335.875
  Hydrophobic surface: 522.787  Hydrophilic surface: 82.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00719454
CHEMBRIDGE-ZINC02822744