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NCID-ZINC05853669

 MMsINC code: MMs02508339
Type: Neutral
Formula: C11H20O
SMILES:   O(C(C)(C)C=1CCC(CC=1)C)C
InChI:   InChI=1/C11H20O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h7,9H,5-6,8H2,1-4H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=38.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.6748  SlogP: 3.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127112  Sterimol/B1: 3.47471  Sterimol/B2: 3.57632  Sterimol/B3: 3.65899
  Sterimol/B4: 3.83421  Sterimol/L: 11.7287 
 
 Surface and Volume Properties
  Accessible surface: 393.41  Positive charged surface: 312.302  Negative charged surface: 81.1078  Volume: 196.625
  Hydrophobic surface: 329.297  Hydrophilic surface: 64.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.