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OTAVA-ZINC01927731

 MMsINC code: MMs02568348
Type: Neutral
Formula: C25H21NO5
SMILES:   O1c2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(O)=O)/C=C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H21NO5/c1-15-4-10-21-19(12-15)20(26-18-8-5-16(6-9-18)25(27)28)14-23(31-21)17-7-11-22(29-2)24(13-17)30-3/h4-14H,1-3H3,(H,27,28)/b26-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -7.0112  SlogP: 5.26472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272909  Sterimol/B1: 2.90659  Sterimol/B2: 3.07603  Sterimol/B3: 6.07245
  Sterimol/B4: 10.284  Sterimol/L: 17.3073 
 
 Surface and Volume Properties
  Accessible surface: 701  Positive charged surface: 460.87  Negative charged surface: 240.13  Volume: 393.625
  Hydrophobic surface: 577.264  Hydrophilic surface: 123.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02568349
OTAVA-ZINC01927731