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CHEMBRIDGE-ZINC00994822

 MMsINC code: MMs00650836
Type: Ionized
Formula: C23H26NO3+
SMILES:   O1CC[NH+](CC1)Cc1cc(ccc1OC)\C=C\1/CCc2c(cccc2)C/1=O
InChI:   InChI=1/C23H25NO3/c1-26-22-9-6-17(15-20(22)16-24-10-12-27-13-11-24)14-19-8-7-18-4-2-3-5-21(18)23(19)25/h2-6,9,14-15H,7-8,10-13,16H2,1H3/p+1/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -4.54126  SlogP: 2.58917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685988  Sterimol/B1: 2.15626  Sterimol/B2: 3.48762  Sterimol/B3: 4.22197
  Sterimol/B4: 7.21783  Sterimol/L: 19.1012 
 
 Surface and Volume Properties
  Accessible surface: 647.469  Positive charged surface: 487.503  Negative charged surface: 159.966  Volume: 372.25
  Hydrophobic surface: 584.069  Hydrophilic surface: 63.4
 
 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:


MMs00650835
CHEMBRIDGE-ZINC00994822