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NCID-ZINC01737774

 MMsINC code: MMs02358564
Type: Neutral
Formula: C8H10O4
SMILES:   o1cccc1COC(OCC)=O
InChI:   InChI=1/C8H10O4/c1-2-10-8(9)12-6-7-4-3-5-11-7/h3-5H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.75635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.92221  SlogP: 2.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584679  Sterimol/B1: 2.15641  Sterimol/B2: 3.05168  Sterimol/B3: 3.37831
  Sterimol/B4: 4.34034  Sterimol/L: 13.7293 
 
 Surface and Volume Properties
  Accessible surface: 387.429  Positive charged surface: 227.351  Negative charged surface: 160.078  Volume: 159.125
  Hydrophobic surface: 287.266  Hydrophilic surface: 100.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.