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NCID-ZINC05104006

 MMsINC code: MMs02440339
Type: Neutral
Formula: C28H31NO3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(=O)\C(=C/c1ccc(OC)cc1)\c1ccccc1
InChI:   InChI=1/C28H31NO3/c1-4-29(5-2)19-20-32-26-17-13-24(14-18-26)28(30)27(23-9-7-6-8-10-23)21-22-11-15-25(31-3)16-12-22/h6-18,21H,4-5,19-20H2,1-3H3/b27-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.56 g/mol  logS: -6.39407  SlogP: 5.8393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419676  Sterimol/B1: 2.45186  Sterimol/B2: 3.47127  Sterimol/B3: 3.88356
  Sterimol/B4: 8.23773  Sterimol/L: 21.8148 
 
 Surface and Volume Properties
  Accessible surface: 747.043  Positive charged surface: 520.072  Negative charged surface: 226.971  Volume: 443
  Hydrophobic surface: 657.511  Hydrophilic surface: 89.532
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02440340
NCID-ZINC05104006