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NCID-ZINC01682988

 MMsINC code: MMs02316591
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(O)C)CCCCC
InChI:   InChI=1/C8H18O2/c1-3-4-5-6-8(10)7(2)9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.58731  SlogP: 1.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624084  Sterimol/B1: 2.72599  Sterimol/B2: 3.03839  Sterimol/B3: 3.29231
  Sterimol/B4: 3.7673  Sterimol/L: 13.4807 
 
 Surface and Volume Properties
  Accessible surface: 385.158  Positive charged surface: 298.205  Negative charged surface: 86.9525  Volume: 168.75
  Hydrophobic surface: 263.384  Hydrophilic surface: 121.774
 
 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.