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NCID-ZINC01684564

 MMsINC code: MMs02317956
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C1(CC(CC1)C(C)C)C
InChI:   InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,6-8)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.67311  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197066  Sterimol/B1: 2.87507  Sterimol/B2: 3.64324  Sterimol/B3: 3.7258
  Sterimol/B4: 4.6667  Sterimol/L: 11.3396 
 
 Surface and Volume Properties
  Accessible surface: 377.672  Positive charged surface: 266.827  Negative charged surface: 110.846  Volume: 183.5
  Hydrophobic surface: 240.328  Hydrophilic surface: 137.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02317957
NCID-ZINC01684564