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PUBCHEM-ZINC04472846

 MMsINC code: MMs03124025
Type: Ionized
Formula: C19H32NO4+
SMILES:   O(CCOCC[NH+]1CC(CC(C1)C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C19H31NO4/c1-15-12-16(2)14-20(13-15)8-9-23-10-11-24-19-17(21-3)6-5-7-18(19)22-4/h5-7,15-16H,8-14H2,1-4H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -2.70985  SlogP: 1.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15486  Sterimol/B1: 2.38905  Sterimol/B2: 4.0176  Sterimol/B3: 6.2876
  Sterimol/B4: 6.7875  Sterimol/L: 14.3292 
 
 Surface and Volume Properties
  Accessible surface: 597.105  Positive charged surface: 515.865  Negative charged surface: 81.2397  Volume: 359.375
  Hydrophobic surface: 548.446  Hydrophilic surface: 48.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03124024
PUBCHEM-ZINC04472846