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PUBCHEM-ZINC05132458

 MMsINC code: MMs03207417
Type: Neutral
Formula: C10H16O
SMILES:   O1C2CCC(=CCCC12C)C
InChI:   InChI=1/C10H16O/c1-8-4-3-7-10(2)9(11-10)6-5-8/h4,9H,3,5-7H2,1-2H3/b8-4-/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=84.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -1.36167  SlogP: 2.6642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.514046  Sterimol/B1: 2.63737  Sterimol/B2: 3.72425  Sterimol/B3: 3.80965
  Sterimol/B4: 5.44282  Sterimol/L: 9.33556 
 
 Surface and Volume Properties
  Accessible surface: 331.841  Positive charged surface: 218.005  Negative charged surface: 113.836  Volume: 166.375
  Hydrophobic surface: 300.923  Hydrophilic surface: 30.918
 
 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.