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PUBCHEM-ZINC01532254

 MMsINC code: MMs02813538
Type: Neutral
Formula: C10H16O3
SMILES:   OC(=O)CC(C(C)=C)CCC(=O)C
InChI:   InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=21.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.10071  SlogP: 2.0226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153455  Sterimol/B1: 2.11265  Sterimol/B2: 2.8994  Sterimol/B3: 4.91973
  Sterimol/B4: 5.29915  Sterimol/L: 12.8951 
 
 Surface and Volume Properties
  Accessible surface: 406.404  Positive charged surface: 261.447  Negative charged surface: 144.957  Volume: 192.875
  Hydrophobic surface: 259.576  Hydrophilic surface: 146.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813539
PUBCHEM-ZINC01532254