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OAKWOOD-ZINC04294430

 MMsINC code: MMs02552050
Type: Neutral
Formula: C19H18O5
SMILES:   o1c(ccc1C)C(c1ccc(OC)cc1C(O)=O)c1oc(cc1)C
InChI:   InChI=1/C19H18O5/c1-11-4-8-16(23-11)18(17-9-5-12(2)24-17)14-7-6-13(22-3)10-15(14)19(20)21/h4-10,18H,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.348 g/mol  logS: -4.97997  SlogP: 4.37644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.533169  Sterimol/B1: 2.52675  Sterimol/B2: 3.08182  Sterimol/B3: 7.44776
  Sterimol/B4: 9.25925  Sterimol/L: 12.4992 
 
 Surface and Volume Properties
  Accessible surface: 592.525  Positive charged surface: 370.191  Negative charged surface: 222.334  Volume: 310.375
  Hydrophobic surface: 503.803  Hydrophilic surface: 88.722
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02552051
OAKWOOD-ZINC04294430