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NCID-ZINC01707313

 MMsINC code: MMs02335555
Type: Neutral
Formula: C9H16O
SMILES:   O=C1CC(C(C)C)C(C1)C
InChI:   InChI=1/C9H16O/c1-6(2)9-5-8(10)4-7(9)3/h6-7,9H,4-5H2,1-3H3/t7-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.29899  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21848  Sterimol/B1: 2.14307  Sterimol/B2: 2.30987  Sterimol/B3: 4.07096
  Sterimol/B4: 5.64612  Sterimol/L: 9.48975 
 
 Surface and Volume Properties
  Accessible surface: 339.427  Positive charged surface: 228.589  Negative charged surface: 110.838  Volume: 160.875
  Hydrophobic surface: 234.379  Hydrophilic surface: 105.048
 
 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.