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CHEMDIV-ZINC00205277

 MMsINC code: MMs00839489
Type: Neutral
Formula: C14H14O5
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C14H14O5/c1-7-9-3-5-11(15)8(2)13(9)19-14(18)10(7)4-6-12(16)17/h3,5,15H,4,6H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -2.66919  SlogP: 2.25792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454635  Sterimol/B1: 2.26729  Sterimol/B2: 2.65757  Sterimol/B3: 3.4117
  Sterimol/B4: 6.49162  Sterimol/L: 14.8641 
 
 Surface and Volume Properties
  Accessible surface: 464.481  Positive charged surface: 272.339  Negative charged surface: 192.142  Volume: 236.875
  Hydrophobic surface: 276.322  Hydrophilic surface: 188.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00839490
CHEMDIV-ZINC00205277