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NCID-ZINC04748372

 MMsINC code: MMs02400329
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCCCC)C(CC1=O)C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-9-8(2)7-10(11)12-9/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.50765  SlogP: 2.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684439  Sterimol/B1: 2.64991  Sterimol/B2: 3.29906  Sterimol/B3: 3.53225
  Sterimol/B4: 4.5963  Sterimol/L: 13.0519 
 
 Surface and Volume Properties
  Accessible surface: 404.092  Positive charged surface: 294.978  Negative charged surface: 109.114  Volume: 188.25
  Hydrophobic surface: 299.445  Hydrophilic surface: 104.647
 
 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.