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NCID-ZINC01682197

 MMsINC code: MMs02316003
Type: Neutral
Formula: C8H12O4
SMILES:   O(C(=O)C1CC(CC1)C(O)=O)C
InChI:   InChI=1/C8H12O4/c1-12-8(11)6-3-2-5(4-6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=16.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.26166  SlogP: 0.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762553  Sterimol/B1: 2.96299  Sterimol/B2: 3.21157  Sterimol/B3: 3.3239
  Sterimol/B4: 3.67555  Sterimol/L: 12.7 
 
 Surface and Volume Properties
  Accessible surface: 363.539  Positive charged surface: 270.547  Negative charged surface: 92.9921  Volume: 159.5
  Hydrophobic surface: 237.873  Hydrophilic surface: 125.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02316004
NCID-ZINC01682197