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PUBCHEM-ZINC02001298

 MMsINC code: MMs02843574
Type: Neutral
Formula: C10H10O4
SMILES:   O1CC1C(O)c1cc2OCOc2cc1
InChI:   InChI=1/C10H10O4/c11-10(9-4-12-9)6-1-2-7-8(3-6)14-5-13-7/h1-3,9-11H,4-5H2/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -1.40248  SlogP: 0.943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765079  Sterimol/B1: 2.73207  Sterimol/B2: 2.99907  Sterimol/B3: 3.10928
  Sterimol/B4: 4.86481  Sterimol/L: 12.6487 
 
 Surface and Volume Properties
  Accessible surface: 377.511  Positive charged surface: 225.621  Negative charged surface: 151.891  Volume: 173.125
  Hydrophobic surface: 259.869  Hydrophilic surface: 117.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.