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NCID-ZINC01668235

 MMsINC code: MMs02304344
Type: Neutral
Formula: C8H10O3
SMILES:   o1cccc1C(OCCC)=O
InChI:   InChI=1/C8H10O3/c1-2-5-11-8(9)7-4-3-6-10-7/h3-4,6H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -2.04716  SlogP: 1.8464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217405  Sterimol/B1: 2.37529  Sterimol/B2: 2.37619  Sterimol/B3: 3.57751
  Sterimol/B4: 3.70187  Sterimol/L: 13.1777 
 
 Surface and Volume Properties
  Accessible surface: 366.67  Positive charged surface: 217.889  Negative charged surface: 148.78  Volume: 154
  Hydrophobic surface: 288.943  Hydrophilic surface: 77.727
 
 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.