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PUBCHEM-ZINC06030661

 MMsINC code: MMs03503163
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCC(C)C)C(CC1=O)C
InChI:   InChI=1/C10H18O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.50765  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933517  Sterimol/B1: 2.11835  Sterimol/B2: 2.42639  Sterimol/B3: 3.71607
  Sterimol/B4: 6.02185  Sterimol/L: 11.7705 
 
 Surface and Volume Properties
  Accessible surface: 395.376  Positive charged surface: 277.131  Negative charged surface: 118.245  Volume: 187.25
  Hydrophobic surface: 269.311  Hydrophilic surface: 126.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.