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CHEMBRIDGE-ZINC02998771

 MMsINC code: MMs00748890
Type: Neutral
Formula: C21H17NO5
SMILES:   O1c2c(c3OC(=O)C=Cc3cc2)\C(=C/Nc2ccc(O)cc2)\C(=O)C1(C)C
InChI:   InChI=1/C21H17NO5/c1-21(2)20(25)15(11-22-13-5-7-14(23)8-6-13)18-16(27-21)9-3-12-4-10-17(24)26-19(12)18/h3-11,22-23H,1-2H3/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.369 g/mol  logS: -5.44056  SlogP: 3.5175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387226  Sterimol/B1: 2.18576  Sterimol/B2: 2.52729  Sterimol/B3: 4.06795
  Sterimol/B4: 10.7498  Sterimol/L: 15.3212 
 
 Surface and Volume Properties
  Accessible surface: 577.717  Positive charged surface: 322.877  Negative charged surface: 254.839  Volume: 327
  Hydrophobic surface: 418.477  Hydrophilic surface: 159.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00748891
CHEMBRIDGE-ZINC02998771