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NCID-ZINC01608911

 MMsINC code: MMs02260265
Type: Neutral
Formula: C8H8O3
SMILES:   o1cccc1COC(=O)C=C
InChI:   InChI=1/C8H8O3/c1-2-8(9)11-6-7-4-3-5-10-7/h2-5H,1,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -2.01441  SlogP: 1.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707688  Sterimol/B1: 2.88483  Sterimol/B2: 3.03738  Sterimol/B3: 3.36429
  Sterimol/B4: 3.56684  Sterimol/L: 12.5385 
 
 Surface and Volume Properties
  Accessible surface: 360.248  Positive charged surface: 175.801  Negative charged surface: 184.447  Volume: 146.875
  Hydrophobic surface: 258.541  Hydrophilic surface: 101.707
 
 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.