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NCID-ZINC04759581

 MMsINC code: MMs02401391
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)CC1CCCCC1CC(O)=O
InChI:   InChI=1/C10H16O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.70844  SlogP: 1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122728  Sterimol/B1: 2.37486  Sterimol/B2: 2.72746  Sterimol/B3: 3.13416
  Sterimol/B4: 6.60819  Sterimol/L: 11.6922 
 
 Surface and Volume Properties
  Accessible surface: 393.318  Positive charged surface: 270.919  Negative charged surface: 122.399  Volume: 190
  Hydrophobic surface: 209.042  Hydrophilic surface: 184.276
 
 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


MMs02401392
NCID-ZINC04759581