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ENAMINE-ZINC05869725

 MMsINC code: MMs01644014
Type: Neutral
Formula: C24H19NO4
SMILES:   O1c2c(cc(cc2)C)/C(=N/c2cc(ccc2)C(O)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C24H19NO4/c1-15-6-11-22-20(12-15)21(25-18-5-3-4-17(13-18)24(26)27)14-23(29-22)16-7-9-19(28-2)10-8-16/h3-14H,1-2H3,(H,26,27)/b25-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.419 g/mol  logS: -6.96082  SlogP: 5.25612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382544  Sterimol/B1: 3.35166  Sterimol/B2: 3.75256  Sterimol/B3: 4.64692
  Sterimol/B4: 6.84562  Sterimol/L: 19.6372 
 
 Surface and Volume Properties
  Accessible surface: 633.877  Positive charged surface: 385.05  Negative charged surface: 248.827  Volume: 366.375
  Hydrophobic surface: 516.109  Hydrophilic surface: 117.768
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01644015
ENAMINE-ZINC05869725