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NCID-ZINC01668232

 MMsINC code: MMs02304341
Type: Neutral
Formula: C8H10O3
SMILES:   o1cccc1COC(=O)CC
InChI:   InChI=1/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.72731  SlogP: 1.9992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0743503  Sterimol/B1: 2.97389  Sterimol/B2: 3.06914  Sterimol/B3: 3.29602
  Sterimol/B4: 3.34917  Sterimol/L: 12.6589 
 
 Surface and Volume Properties
  Accessible surface: 366.971  Positive charged surface: 214.209  Negative charged surface: 152.761  Volume: 152.5
  Hydrophobic surface: 286.645  Hydrophilic surface: 80.326
 
 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.