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NIH-ZINC00186756

 MMsINC code: MMs02520319
Type: Neutral
Formula: C12H10O5
SMILES:   o1c2c(ccc3OCCOc23)c(C)c1C(O)=O
InChI:   InChI=1/C12H10O5/c1-6-7-2-3-8-11(16-5-4-15-8)10(7)17-9(6)12(13)14/h2-3H,4-5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.207 g/mol  logS: -3.3626  SlogP: 2.21062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243504  Sterimol/B1: 2.88655  Sterimol/B2: 2.95135  Sterimol/B3: 3.05819
  Sterimol/B4: 6.23139  Sterimol/L: 12.8572 
 
 Surface and Volume Properties
  Accessible surface: 419.222  Positive charged surface: 281.368  Negative charged surface: 132.453  Volume: 202.75
  Hydrophobic surface: 294.511  Hydrophilic surface: 124.711
 
 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


MMs02520320
NIH-ZINC00186756