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CHEMDIV-ZINC00450560

 MMsINC code: MMs00853665
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(ccc(OCC(O)=O)c2C)C(=CC1=O)CCC
InChI:   InChI=1/C15H16O5/c1-3-4-10-7-14(18)20-15-9(2)12(6-5-11(10)15)19-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -4.33853  SlogP: 2.56092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333829  Sterimol/B1: 2.20645  Sterimol/B2: 2.43388  Sterimol/B3: 3.20143
  Sterimol/B4: 8.23576  Sterimol/L: 15.0912 
 
 Surface and Volume Properties
  Accessible surface: 509.376  Positive charged surface: 316.451  Negative charged surface: 192.925  Volume: 256.5
  Hydrophobic surface: 320.703  Hydrophilic surface: 188.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00853666
CHEMDIV-ZINC00450560