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NCID-ZINC01682979

 MMsINC code: MMs02316581
Type: Neutral
Formula: C7H16O2
SMILES:   OC(C(O)CC)CCC
InChI:   InChI=1/C7H16O2/c1-3-5-7(9)6(8)4-2/h6-9H,3-5H2,1-2H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.75864  SlogP: 0.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911226  Sterimol/B1: 2.58904  Sterimol/B2: 3.13223  Sterimol/B3: 3.20353
  Sterimol/B4: 3.85856  Sterimol/L: 12.2401 
 
 Surface and Volume Properties
  Accessible surface: 347.383  Positive charged surface: 257.503  Negative charged surface: 89.8799  Volume: 150
  Hydrophobic surface: 228.413  Hydrophilic surface: 118.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.