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PUBCHEM-ZINC05735716

 MMsINC code: MMs03365637
Type: Ionized
Formula: C17H26NO3+
SMILES:   Oc1ccccc1C(OCCC[NH+]1CCC(CC1C)C)=O
InChI:   InChI=1/C17H25NO3/c1-13-8-10-18(14(2)12-13)9-5-11-21-17(20)15-6-3-4-7-16(15)19/h3-4,6-7,13-14,19H,5,8-12H2,1-2H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -3.07651  SlogP: 1.6424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356644  Sterimol/B1: 2.93839  Sterimol/B2: 3.30809  Sterimol/B3: 3.66
  Sterimol/B4: 6.32129  Sterimol/L: 18.3644 
 
 Surface and Volume Properties
  Accessible surface: 578.11  Positive charged surface: 416.476  Negative charged surface: 161.634  Volume: 306.25
  Hydrophobic surface: 462.144  Hydrophilic surface: 115.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03365636
PUBCHEM-ZINC05735716