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NCID-ZINC01654087

 MMsINC code: MMs02292927
Type: Neutral
Formula: C9H20O2
SMILES:   O(CCCC(CO)(C)C)CC
InChI:   InChI=1/C9H20O2/c1-4-11-7-5-6-9(2,3)8-10/h10H,4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -0.8667  SlogP: 1.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895392  Sterimol/B1: 2.54625  Sterimol/B2: 3.53347  Sterimol/B3: 3.62412
  Sterimol/B4: 3.62419  Sterimol/L: 14.2775 
 
 Surface and Volume Properties
  Accessible surface: 406.043  Positive charged surface: 327.613  Negative charged surface: 78.4302  Volume: 186.875
  Hydrophobic surface: 301.466  Hydrophilic surface: 104.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.