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CHEMDIV-ZINC00206553

 MMsINC code: MMs00839731
Type: Neutral
Formula: C17H16O5
SMILES:   O1c2cc(ccc2OC1)C(CC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H16O5/c1-20-13-5-2-11(3-6-13)14(9-17(18)19)12-4-7-15-16(8-12)22-10-21-15/h2-8,14H,9-10H2,1H3,(H,18,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.31 g/mol  logS: -2.94561  SlogP: 3.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141217  Sterimol/B1: 2.18284  Sterimol/B2: 3.53948  Sterimol/B3: 4.27414
  Sterimol/B4: 8.64706  Sterimol/L: 15.1675 
 
 Surface and Volume Properties
  Accessible surface: 526.082  Positive charged surface: 353.379  Negative charged surface: 172.703  Volume: 278.125
  Hydrophobic surface: 374.252  Hydrophilic surface: 151.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00839732
CHEMDIV-ZINC00206553