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MDPI-ZINC03845439

 MMsINC code: MMs02178759
Type: Neutral
Formula: C10H16O3
SMILES:   O1C2(OCCCC2)C(O)C=CC1C
InChI:   InChI=1/C10H16O3/c1-8-4-5-9(11)10(13-8)6-2-3-7-12-10/h4-5,8-9,11H,2-3,6-7H2,1H3/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.46526  SlogP: 1.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277383  Sterimol/B1: 2.26444  Sterimol/B2: 2.71608  Sterimol/B3: 4.17299
  Sterimol/B4: 6.452  Sterimol/L: 9.85806 
 
 Surface and Volume Properties
  Accessible surface: 375.392  Positive charged surface: 284.743  Negative charged surface: 90.6497  Volume: 183.75
  Hydrophobic surface: 275.801  Hydrophilic surface: 99.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.