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PUBCHEM-ZINC02011363

 MMsINC code: MMs02849440
Type: Neutral
Formula: C10H20O2
SMILES:   O1C(CC)C(O)CC1(CC)CC
InChI:   InChI=1/C10H20O2/c1-4-9-8(11)7-10(5-2,6-3)12-9/h8-9,11H,4-7H2,1-3H3/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=40.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.46819  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402833  Sterimol/B1: 3.08733  Sterimol/B2: 3.40211  Sterimol/B3: 4.49392
  Sterimol/B4: 5.50652  Sterimol/L: 9.82622 
 
 Surface and Volume Properties
  Accessible surface: 392.619  Positive charged surface: 288.915  Negative charged surface: 103.703  Volume: 193.75
  Hydrophobic surface: 277.783  Hydrophilic surface: 114.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.