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NCID-ZINC05539483

 MMsINC code: MMs02471230
Type: Neutral
Formula: C10H16O
SMILES:   OC1(C2CC(C=C1)C2(C)C)C
InChI:   InChI=1/C10H16O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h4-5,7-8,11H,6H2,1-3H3/t7-,8+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=55.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.09895  SlogP: 1.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411767  Sterimol/B1: 2.56541  Sterimol/B2: 3.47093  Sterimol/B3: 4.01297
  Sterimol/B4: 5.09317  Sterimol/L: 9.77295 
 
 Surface and Volume Properties
  Accessible surface: 341.185  Positive charged surface: 192.338  Negative charged surface: 79.1415  Volume: 168.625
  Hydrophobic surface: 238.122  Hydrophilic surface: 103.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.