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NCID-ZINC01661337

 MMsINC code: MMs02298472
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)C1(CCCC1C(O)=O)C
InChI:   InChI=1/C8H12O4/c1-8(7(11)12)4-2-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=15.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.36455  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375285  Sterimol/B1: 2.13094  Sterimol/B2: 2.47405  Sterimol/B3: 4.94992
  Sterimol/B4: 5.45256  Sterimol/L: 8.97903 
 
 Surface and Volume Properties
  Accessible surface: 334.957  Positive charged surface: 219.7  Negative charged surface: 115.257  Volume: 156.625
  Hydrophobic surface: 175.295  Hydrophilic surface: 159.662
 
 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


MMs02298473
NCID-ZINC01661337