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NCID-ZINC01630379

 MMsINC code: MMs02275619
Type: Neutral
Formula: C23H31NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\c1ccc(OC)c(O)c1CN(CC)CC
InChI:   InChI=1/C23H31NO5/c1-7-24(8-2)15-18-17(11-12-19(26-3)22(18)25)10-9-16-13-20(27-4)23(29-6)21(14-16)28-5/h9-14,25H,7-8,15H2,1-6H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.503 g/mol  logS: -4.6245  SlogP: 4.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721453  Sterimol/B1: 2.07097  Sterimol/B2: 3.33841  Sterimol/B3: 5.92761
  Sterimol/B4: 8.33859  Sterimol/L: 17.5808 
 
 Surface and Volume Properties
  Accessible surface: 680.564  Positive charged surface: 539.707  Negative charged surface: 140.856  Volume: 404.75
  Hydrophobic surface: 584.843  Hydrophilic surface: 95.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02275620
NCID-ZINC01630379