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NCID-ZINC04429365

 MMsINC code: MMs02387417
Type: Neutral
Formula: C11H22O
SMILES:   O(C)C1CC(C)C(CC1)C(C)C
InChI:   InChI=1/C11H22O/c1-8(2)11-6-5-10(12-4)7-9(11)3/h8-11H,5-7H2,1-4H3/t9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.2652  SlogP: 3.0936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208496  Sterimol/B1: 2.325  Sterimol/B2: 2.4155  Sterimol/B3: 4.83203
  Sterimol/B4: 5.20314  Sterimol/L: 11.3664 
 
 Surface and Volume Properties
  Accessible surface: 388.241  Positive charged surface: 311.124  Negative charged surface: 77.1171  Volume: 198.5
  Hydrophobic surface: 334.692  Hydrophilic surface: 53.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.