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NCID-ZINC01668246

 MMsINC code: MMs02304350
Type: Neutral
Formula: C8H10O3
SMILES:   o1cccc1C(OC(C)C)=O
InChI:   InChI=1/C8H10O3/c1-6(2)11-8(9)7-4-3-5-10-7/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -2.1726  SlogP: 1.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789032  Sterimol/B1: 2.27611  Sterimol/B2: 2.35347  Sterimol/B3: 3.85116
  Sterimol/B4: 4.40884  Sterimol/L: 11.8908 
 
 Surface and Volume Properties
  Accessible surface: 364.1  Positive charged surface: 204.818  Negative charged surface: 159.282  Volume: 152.5
  Hydrophobic surface: 272.405  Hydrophilic surface: 91.695
 
 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.