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CHEMBRIDGE-ZINC05009704

 MMsINC code: MMs00825809
Type: Neutral
Formula: C14H22O4
SMILES:   OC(=O)C1(CC(C)=C(CC1C(O)=O)C)CCCC
InChI:   InChI=1/C14H22O4/c1-4-5-6-14(13(17)18)8-10(3)9(2)7-11(14)12(15)16/h11H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.326 g/mol  logS: -1.92191  SlogP: 3.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137812  Sterimol/B1: 3.38698  Sterimol/B2: 3.41551  Sterimol/B3: 4.18747
  Sterimol/B4: 6.89928  Sterimol/L: 13.4512 
 
 Surface and Volume Properties
  Accessible surface: 477.74  Positive charged surface: 333.907  Negative charged surface: 143.833  Volume: 252.25
  Hydrophobic surface: 315.273  Hydrophilic surface: 162.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00825810
CHEMBRIDGE-ZINC05009704