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NCID-ZINC04759282

 MMsINC code: MMs02401300
Type: Neutral
Formula: C11H20O
SMILES:   OC1CCC(CC1CC(C)=C)C
InChI:   InChI=1/C11H20O/c1-8(2)6-10-7-9(3)4-5-11(10)12/h9-12H,1,4-7H2,2-3H3/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.58437  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251118  Sterimol/B1: 2.11494  Sterimol/B2: 2.21894  Sterimol/B3: 4.71714
  Sterimol/B4: 6.42026  Sterimol/L: 10.8488 
 
 Surface and Volume Properties
  Accessible surface: 384.571  Positive charged surface: 280.99  Negative charged surface: 103.581  Volume: 194.875
  Hydrophobic surface: 294.945  Hydrophilic surface: 89.626
 
 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.