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CHEMDIV-ZINC04652733

 MMsINC code: MMs00939706
Type: Neutral
Formula: C28H31NO3
SMILES:   O1CCC(CC1)(CNC(=O)CC(c1ccc(OC)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H31NO3/c1-31-25-14-12-23(13-15-25)26(22-8-4-2-5-9-22)20-27(30)29-21-28(16-18-32-19-17-28)24-10-6-3-7-11-24/h2-15,26H,16-21H2,1H3,(H,29,30)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.56 g/mol  logS: -5.44075  SlogP: 5.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186353  Sterimol/B1: 3.29499  Sterimol/B2: 5.08987  Sterimol/B3: 5.67259
  Sterimol/B4: 9.01989  Sterimol/L: 17.9966 
 
 Surface and Volume Properties
  Accessible surface: 742.778  Positive charged surface: 503.677  Negative charged surface: 239.101  Volume: 436.75
  Hydrophobic surface: 699.362  Hydrophilic surface: 43.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.