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PUBCHEM-ZINC00393125

 MMsINC code: MMs02672455
Type: Neutral
Formula: C18H20O5
SMILES:   O(C)c1c(OCc2ccccc2)cc(cc1OC)CCC(O)=O
InChI:   InChI=1/C18H20O5/c1-21-15-10-14(8-9-17(19)20)11-16(18(15)22-2)23-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -3.21671  SlogP: 3.56637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688874  Sterimol/B1: 2.67251  Sterimol/B2: 3.24338  Sterimol/B3: 4.03328
  Sterimol/B4: 9.54541  Sterimol/L: 15.4127 
 
 Surface and Volume Properties
  Accessible surface: 599.604  Positive charged surface: 419.718  Negative charged surface: 179.886  Volume: 307.75
  Hydrophobic surface: 480.771  Hydrophilic surface: 118.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02672456
PUBCHEM-ZINC00393125