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NCID-ZINC01557098

 MMsINC code: MMs02220361
Type: Neutral
Formula: C11H16O4
SMILES:   OC(=O)C(=C(CCC=C(C)C)C)C(O)=O
InChI:   InChI=1/C11H16O4/c1-7(2)5-4-6-8(3)9(10(12)13)11(14)15/h5H,4,6H2,1-3H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=56.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -2.6027  SlogP: 2.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830494  Sterimol/B1: 2.46078  Sterimol/B2: 3.56033  Sterimol/B3: 3.97766
  Sterimol/B4: 5.6974  Sterimol/L: 12.9531 
 
 Surface and Volume Properties
  Accessible surface: 424.538  Positive charged surface: 282.383  Negative charged surface: 142.155  Volume: 209.625
  Hydrophobic surface: 259.911  Hydrophilic surface: 164.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02220362
NCID-ZINC01557098