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SIAL-ZINC04492882

 MMsINC code: MMs03916163
Type: Neutral
Formula: C12H18O3
SMILES:   O=C1CCC(CC(O)=O)C1C\C=C/CC
InChI:   InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -1.71566  SlogP: 2.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125555  Sterimol/B1: 2.55546  Sterimol/B2: 2.99855  Sterimol/B3: 4.73326
  Sterimol/B4: 5.75289  Sterimol/L: 13.6342 
 
 Surface and Volume Properties
  Accessible surface: 439.52  Positive charged surface: 301.813  Negative charged surface: 137.707  Volume: 217.625
  Hydrophobic surface: 275.981  Hydrophilic surface: 163.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03916164
SIAL-ZINC04492882