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PUBCHEM-ZINC05996012

 MMsINC code: MMs03479975
Type: Neutral
Formula: C23H27NO4
SMILES:   O1CCC(CC1)(CNC(=O)\C=C/c1cc(OC)c(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H27NO4/c1-26-20-10-8-18(16-21(20)27-2)9-11-22(25)24-17-23(12-14-28-15-13-23)19-6-4-3-5-7-19/h3-11,16H,12-15,17H2,1-2H3,(H,24,25)/b11-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -4.4111  SlogP: 3.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197005  Sterimol/B1: 2.60172  Sterimol/B2: 3.52397  Sterimol/B3: 6.82192
  Sterimol/B4: 8.01044  Sterimol/L: 15.9973 
 
 Surface and Volume Properties
  Accessible surface: 666.279  Positive charged surface: 491.305  Negative charged surface: 174.974  Volume: 379.75
  Hydrophobic surface: 620.82  Hydrophilic surface: 45.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.