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NCID-ZINC04692346

 MMsINC code: MMs02393928
Type: Neutral
Formula: C10H18O
SMILES:   O=C1CCCC(C)C1C(C)C
InChI:   InChI=1/C10H18O/c1-7(2)10-8(3)5-4-6-9(10)11/h7-8,10H,4-6H2,1-3H3/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=36.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.50076  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270522  Sterimol/B1: 2.1552  Sterimol/B2: 3.13906  Sterimol/B3: 3.73237
  Sterimol/B4: 6.69627  Sterimol/L: 10.1436 
 
 Surface and Volume Properties
  Accessible surface: 353.125  Positive charged surface: 254.464  Negative charged surface: 98.6609  Volume: 175.375
  Hydrophobic surface: 274.296  Hydrophilic surface: 78.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.