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IBS-ZINC00529787

 MMsINC code: MMs01747334
Type: Neutral
Formula: C14H14O5
SMILES:   O1c2c(C(=CC1=O)C)c(OC(C(O)=O)C)cc(c2)C
InChI:   InChI=1/C14H14O5/c1-7-4-10(18-9(3)14(16)17)13-8(2)6-12(15)19-11(13)5-7/h4-6,9H,1-3H3,(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.94875  SlogP: 2.16922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077605  Sterimol/B1: 1.969  Sterimol/B2: 2.44936  Sterimol/B3: 3.62133
  Sterimol/B4: 9.14309  Sterimol/L: 13.2577 
 
 Surface and Volume Properties
  Accessible surface: 460.805  Positive charged surface: 265.525  Negative charged surface: 195.28  Volume: 237.875
  Hydrophobic surface: 285.785  Hydrophilic surface: 175.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01747335
IBS-ZINC00529787