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NCID-ZINC01709991

 MMsINC code: MMs02337272
Type: Neutral
Formula: C9H16O
SMILES:   OC(C)(C)C1CC(=CC1)C
InChI:   InChI=1/C9H16O/c1-7-4-5-8(6-7)9(2,3)10/h4,8,10H,5-6H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -0.86765  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131934  Sterimol/B1: 3.00055  Sterimol/B2: 3.20347  Sterimol/B3: 3.47562
  Sterimol/B4: 4.37568  Sterimol/L: 10.782 
 
 Surface and Volume Properties
  Accessible surface: 348.108  Positive charged surface: 242.498  Negative charged surface: 105.61  Volume: 160.375
  Hydrophobic surface: 258.67  Hydrophilic surface: 89.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.