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PUBCHEM-ZINC00186279

 MMsINC code: MMs02637583
Type: Neutral
Formula: C12H12O5
SMILES:   o1c2c(ccc(OC)c2OC)c(C)c1C(O)=O
InChI:   InChI=1/C12H12O5/c1-6-7-4-5-8(15-2)11(16-3)10(7)17-9(6)12(13)14/h4-5H,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.223 g/mol  logS: -3.21376  SlogP: 2.45662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030646  Sterimol/B1: 2.2592  Sterimol/B2: 2.2742  Sterimol/B3: 2.79598
  Sterimol/B4: 7.50417  Sterimol/L: 13.309 
 
 Surface and Volume Properties
  Accessible surface: 438.325  Positive charged surface: 315.605  Negative charged surface: 117.318  Volume: 214
  Hydrophobic surface: 322.81  Hydrophilic surface: 115.515
 
 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


MMs02637584
PUBCHEM-ZINC00186279