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ASINEX-ZINC00813682

 MMsINC code: MMs00177109
Type: Neutral
Formula: C25H23NO4
SMILES:   O(C)c1c(cccc1OC)C1Nc2c(C3C1Cc1c3cccc1)cccc2C(O)=O
InChI:   InChI=1/C25H23NO4/c1-29-20-12-6-10-17(24(20)30-2)23-19-13-14-7-3-4-8-15(14)21(19)16-9-5-11-18(25(27)28)22(16)26-23/h3-12,19,21,23,26H,13H2,1-2H3,(H,27,28)/t19-,21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -5.10593  SlogP: 4.96847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152348  Sterimol/B1: 3.9539  Sterimol/B2: 4.21287  Sterimol/B3: 6.55333
  Sterimol/B4: 6.89658  Sterimol/L: 15.6562 
 
 Surface and Volume Properties
  Accessible surface: 627.431  Positive charged surface: 428.419  Negative charged surface: 199.011  Volume: 379
  Hydrophobic surface: 532.909  Hydrophilic surface: 94.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00177110
ASINEX-ZINC00813682