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NIH-ZINC00714581

 MMsINC code: MMs02522224
Type: Neutral
Formula: C23H20O5
SMILES:   o1cccc1COC(=O)C1C(C(C(O)=O)C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20O5/c24-22(25)20-18(15-8-3-1-4-9-15)21(19(20)16-10-5-2-6-11-16)23(26)28-14-17-12-7-13-27-17/h1-13,18-21H,14H2,(H,24,25)/t18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.408 g/mol  logS: -4.58368  SlogP: 4.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161466  Sterimol/B1: 2.28886  Sterimol/B2: 3.03744  Sterimol/B3: 4.83341
  Sterimol/B4: 9.97834  Sterimol/L: 14.6353 
 
 Surface and Volume Properties
  Accessible surface: 640.357  Positive charged surface: 334.87  Negative charged surface: 269.177  Volume: 353.625
  Hydrophobic surface: 532.67  Hydrophilic surface: 107.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02522225
NIH-ZINC00714581