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CHEMBRIDGE-ZINC00994822

 MMsINC code: MMs00650835
Type: Neutral
Formula: C23H25NO3
SMILES:   O1CCN(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/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -4.56565  SlogP: 4.00627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444271  Sterimol/B1: 2.09509  Sterimol/B2: 2.73966  Sterimol/B3: 4.36198
  Sterimol/B4: 8.31281  Sterimol/L: 19.2227 
 
 Surface and Volume Properties
  Accessible surface: 644.587  Positive charged surface: 474.882  Negative charged surface: 169.705  Volume: 362.875
  Hydrophobic surface: 588.772  Hydrophilic surface: 55.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00650836
CHEMBRIDGE-ZINC00994822