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NCID-ZINC01627264

 MMsINC code: MMs02273507
Type: Neutral
Formula: C10H18O5
SMILES:   O(CC(CC)C(O)=O)CC(CC)C(O)=O
InChI:   InChI=1/C10H18O5/c1-3-7(9(11)12)5-15-6-8(4-2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=7.50276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -0.92268  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830613  Sterimol/B1: 2.1694  Sterimol/B2: 2.52454  Sterimol/B3: 3.85938
  Sterimol/B4: 5.60878  Sterimol/L: 13.7118 
 
 Surface and Volume Properties
  Accessible surface: 455.156  Positive charged surface: 325.347  Negative charged surface: 129.81  Volume: 210.5
  Hydrophobic surface: 247.468  Hydrophilic surface: 207.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02273508
NCID-ZINC01627264