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IBS-ZINC00492701

 MMsINC code: MMs01738712
Type: Neutral
Formula: C10H12O3
SMILES:   o1cccc1\C=C\C(OC(C)C)=O
InChI:   InChI=1/C10H12O3/c1-8(2)13-10(11)6-5-9-4-3-7-12-9/h3-8H,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.67842  SlogP: 2.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433627  Sterimol/B1: 2.27091  Sterimol/B2: 2.63158  Sterimol/B3: 4.12186
  Sterimol/B4: 4.29385  Sterimol/L: 14.2513 
 
 Surface and Volume Properties
  Accessible surface: 415.144  Positive charged surface: 229.596  Negative charged surface: 185.549  Volume: 183.75
  Hydrophobic surface: 326.876  Hydrophilic surface: 88.268
 
 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.