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NCID-ZINC01706020

 MMsINC code: MMs02334452
Type: Neutral
Formula: C18H24O6
SMILES:   O(C)c1cc(ccc1OC)\C=C(\C(C(OCC)=O)C)/C(OCC)=O
InChI:   InChI=1/C18H24O6/c1-6-23-17(19)12(3)14(18(20)24-7-2)10-13-8-9-15(21-4)16(11-13)22-5/h8-12H,6-7H2,1-5H3/b14-10+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.384 g/mol  logS: -3.52906  SlogP: 2.8495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181032  Sterimol/B1: 1.969  Sterimol/B2: 3.15619  Sterimol/B3: 5.61793
  Sterimol/B4: 9.23303  Sterimol/L: 15.5904 
 
 Surface and Volume Properties
  Accessible surface: 620.659  Positive charged surface: 459.933  Negative charged surface: 160.726  Volume: 328.125
  Hydrophobic surface: 490.394  Hydrophilic surface: 130.265
 
 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.