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PUBCHEM-ZINC05728239

 MMsINC code: MMs03361259
Type: Neutral
Formula: C18H20O4
SMILES:   OC=1c2c(cccc2)C(=O)C=1C1CCC(CC1)CC(OC)=O
InChI:   InChI=1/C18H20O4/c1-22-15(19)10-11-6-8-12(9-7-11)16-17(20)13-4-2-3-5-14(13)18(16)21/h2-5,11-12,20H,6-10H2,1H3/t11-,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -4.3343  SlogP: 3.5215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638911  Sterimol/B1: 2.56292  Sterimol/B2: 3.00919  Sterimol/B3: 4.6646
  Sterimol/B4: 5.24143  Sterimol/L: 18.3071 
 
 Surface and Volume Properties
  Accessible surface: 544.733  Positive charged surface: 382.807  Negative charged surface: 161.926  Volume: 291.875
  Hydrophobic surface: 439.583  Hydrophilic surface: 105.15
 
 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


MMs03361260
PUBCHEM-ZINC05728239