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NCID-ZINC01602499

 MMsINC code: MMs02255341
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)C1CCCC1C
InChI:   InChI=1/C7H12O2/c1-5-3-2-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=9.51478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.4409  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231221  Sterimol/B1: 2.17252  Sterimol/B2: 2.53518  Sterimol/B3: 3.42157
  Sterimol/B4: 5.89745  Sterimol/L: 9.27325 
 
 Surface and Volume Properties
  Accessible surface: 309.804  Positive charged surface: 220.561  Negative charged surface: 89.2429  Volume: 133.625
  Hydrophobic surface: 202.893  Hydrophilic surface: 106.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02255342
NCID-ZINC01602499