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ASINEX-ZINC00897644

 MMsINC code: MMs00211714
Type: Neutral
Formula: C24H20O5
SMILES:   O(C(=O)C1C(C(C(O)=O)C1c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChI:   InChI=1/C24H20O5/c25-17-11-13-18(14-12-17)29-24(28)22-19(15-7-3-1-4-8-15)21(23(26)27)20(22)16-9-5-2-6-10-16/h1-14,19-22,25H,(H,26,27)/t19-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.419 g/mol  logS: -4.43459  SlogP: 4.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178989  Sterimol/B1: 2.79494  Sterimol/B2: 3.00573  Sterimol/B3: 4.94205
  Sterimol/B4: 10.3439  Sterimol/L: 14.4597 
 
 Surface and Volume Properties
  Accessible surface: 638.407  Positive charged surface: 347.366  Negative charged surface: 255.575  Volume: 365.5
  Hydrophobic surface: 501.282  Hydrophilic surface: 137.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00211715
ASINEX-ZINC00897644