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MDPI-ZINC03845436

 MMsINC code: MMs02178756
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+/m1/s1

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Potential Energy
Epot(MMFF94)=39.6975 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: 0.24772  Sterimol/B1: 2.24511  Sterimol/B2: 2.27756  Sterimol/B3: 4.54529
  Sterimol/B4: 6.44301  Sterimol/L: 9.75415 
 
 Surface and Volume Properties
  Accessible surface: 375.139  Positive charged surface: 288.274  Negative charged surface: 86.8655  Volume: 183.875
  Hydrophobic surface: 282.514  Hydrophilic surface: 92.625
 
 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.