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NCID-ZINC01572282

 MMsINC code: MMs02232076
Type: Neutral
Formula: C9H16O2
SMILES:   O1C2C1(CC(CC2O)(C)C)C
InChI:   InChI=1/C9H16O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h6-7,10H,4-5H2,1-3H3/t6-,7+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -1.79128  SlogP: 1.3248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.314212  Sterimol/B1: 2.00561  Sterimol/B2: 3.34137  Sterimol/B3: 4.75802
  Sterimol/B4: 5.22483  Sterimol/L: 9.66028 
 
 Surface and Volume Properties
  Accessible surface: 344.89  Positive charged surface: 241.578  Negative charged surface: 103.312  Volume: 165.25
  Hydrophobic surface: 245.932  Hydrophilic surface: 98.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.