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PUBCHEM-ZINC05918201

 MMsINC code: MMs03443285
Type: Neutral
Formula: C16H18O5
SMILES:   O1C(CC(OC)=CC1=O)\C=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.315 g/mol  logS: -2.99618  SlogP: 2.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472318  Sterimol/B1: 1.969  Sterimol/B2: 3.33758  Sterimol/B3: 5.04895
  Sterimol/B4: 7.56822  Sterimol/L: 17.1845 
 
 Surface and Volume Properties
  Accessible surface: 558.737  Positive charged surface: 398.979  Negative charged surface: 159.758  Volume: 278.75
  Hydrophobic surface: 458.012  Hydrophilic surface: 100.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.