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NCID-ZINC04722442

 MMsINC code: MMs02397633
Type: Neutral
Formula: C9H18O2
SMILES:   O1CCCC1CC(O)CCC
InChI:   InChI=1/C9H18O2/c1-2-4-8(10)7-9-5-3-6-11-9/h8-10H,2-7H2,1H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.32899  SlogP: 1.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924368  Sterimol/B1: 2.70515  Sterimol/B2: 3.44907  Sterimol/B3: 3.49151
  Sterimol/B4: 3.97802  Sterimol/L: 13.189 
 
 Surface and Volume Properties
  Accessible surface: 389.197  Positive charged surface: 312.761  Negative charged surface: 76.436  Volume: 178.75
  Hydrophobic surface: 321.63  Hydrophilic surface: 67.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.