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APOLLO-ZINC00107504

 MMsINC code: MMs00042798
Type: Neutral
Formula: C9H12O2
SMILES:   O=C1C2CC(CC1)C(=O)CC2
InChI:   InChI=1/C9H12O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h6-7H,1-5H2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -0.43303  SlogP: 1.3347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.645907  Sterimol/B1: 3.27701  Sterimol/B2: 3.78624  Sterimol/B3: 4.15663
  Sterimol/B4: 4.96246  Sterimol/L: 8.02664 
 
 Surface and Volume Properties
  Accessible surface: 315.051  Positive charged surface: 202.769  Negative charged surface: 112.282  Volume: 148.125
  Hydrophobic surface: 234.29  Hydrophilic surface: 80.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.