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CHEMBRIDGE-ZINC02895290

 MMsINC code: MMs00737582
Type: Tautomer
Formula: C21H25NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)\C=C/Nc1ccc(OCCC)cc1
InChI:   InChI=1/C21H25NO5/c1-5-12-27-17-8-6-16(7-9-17)22-11-10-18(23)15-13-19(24-2)21(26-4)20(14-15)25-3/h6-11,13-14,22H,5,12H2,1-4H3/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.28366  SlogP: 4.3097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0105465  Sterimol/B1: 2.70135  Sterimol/B2: 3.18324  Sterimol/B3: 5.08363
  Sterimol/B4: 6.72684  Sterimol/L: 22.6679 
 
 Surface and Volume Properties
  Accessible surface: 693.497  Positive charged surface: 507.281  Negative charged surface: 186.216  Volume: 366.875
  Hydrophobic surface: 611.831  Hydrophilic surface: 81.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00737581
CHEMBRIDGE-ZINC02895290