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CHEMDIV-ZINC02117501

 MMsINC code: MMs00870832
Type: Neutral
Formula: C23H20O5
SMILES:   O1c2c(cc3c(occ3-c3ccc(cc3)C)c2C)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C23H20O5/c1-12-4-6-15(7-5-12)19-11-27-21-14(3)22-17(10-18(19)21)13(2)16(23(26)28-22)8-9-20(24)25/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.408 g/mol  logS: -7.37677  SlogP: 5.27394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369464  Sterimol/B1: 2.40874  Sterimol/B2: 2.90269  Sterimol/B3: 3.11453
  Sterimol/B4: 9.52416  Sterimol/L: 17.2855 
 
 Surface and Volume Properties
  Accessible surface: 638.555  Positive charged surface: 358.085  Negative charged surface: 275.76  Volume: 355.875
  Hydrophobic surface: 485.522  Hydrophilic surface: 153.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs00870833
CHEMDIV-ZINC02117501