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PUBCHEM-ZINC01532253

 MMsINC code: MMs02813536
Type: Neutral
Formula: C10H18O3
SMILES:   OC(CCC(C(C)=C)CC(O)=O)C
InChI:   InChI=1/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.20652  SlogP: 1.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143151  Sterimol/B1: 3.18313  Sterimol/B2: 3.85837  Sterimol/B3: 4.03979
  Sterimol/B4: 4.18777  Sterimol/L: 13.028 
 
 Surface and Volume Properties
  Accessible surface: 412.585  Positive charged surface: 288.637  Negative charged surface: 123.948  Volume: 197.375
  Hydrophobic surface: 239.618  Hydrophilic surface: 172.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02813537
PUBCHEM-ZINC01532253