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CHEMBLOCK-ZINC00078176

 MMsINC code: MMs00494369
Type: Neutral
Formula: C9H10O3
SMILES:   o1cccc1\C=C\C(OCC)=O
InChI:   InChI=1/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -2.35121  SlogP: 1.8559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112681  Sterimol/B1: 2.37522  Sterimol/B2: 2.37599  Sterimol/B3: 3.06568
  Sterimol/B4: 4.16129  Sterimol/L: 14.3737 
 
 Surface and Volume Properties
  Accessible surface: 387.686  Positive charged surface: 220.066  Negative charged surface: 167.62  Volume: 166.125
  Hydrophobic surface: 313.189  Hydrophilic surface: 74.497
 
 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


MMs00494370
CHEMBLOCK-ZINC00078176