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NCID-ZINC05029945

 MMsINC code: MMs02430377
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)C1CCCC(=CCC1)C(O)=O
InChI:   InChI=1/C10H14O4/c11-9(12)7-3-1-4-8(10(13)14)6-2-5-7/h3,8H,1-2,4-6H2,(H,11,12)(H,13,14)/b7-3+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -0.999  SlogP: 1.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.453969  Sterimol/B1: 2.45679  Sterimol/B2: 3.33277  Sterimol/B3: 4.65598
  Sterimol/B4: 5.82962  Sterimol/L: 10.123 
 
 Surface and Volume Properties
  Accessible surface: 375.344  Positive charged surface: 243.587  Negative charged surface: 131.758  Volume: 180.625
  Hydrophobic surface: 182.676  Hydrophilic surface: 192.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02430378
NCID-ZINC05029945