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IBS-ZINC01771738

 MMsINC code: MMs01773813
Type: Neutral
Formula: C30H25NO4
SMILES:   O1C=C(Oc2ccc(cc2)-c2ccccc2)C(=O)c2c1c(CN(Cc1ccccc1)C)c(O)cc2
InChI:   InChI=1/C30H25NO4/c1-31(18-21-8-4-2-5-9-21)19-26-27(32)17-16-25-29(33)28(20-34-30(25)26)35-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-17,20,32H,18-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.533 g/mol  logS: -8.00431  SlogP: 6.7195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064874  Sterimol/B1: 3.942  Sterimol/B2: 4.07127  Sterimol/B3: 5.97041
  Sterimol/B4: 7.40974  Sterimol/L: 19.2444 
 
 Surface and Volume Properties
  Accessible surface: 767.653  Positive charged surface: 433.394  Negative charged surface: 322.794  Volume: 451.375
  Hydrophobic surface: 675.702  Hydrophilic surface: 91.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01773814
IBS-ZINC01771738