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NCID-ZINC01680741

 MMsINC code: MMs02314854
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(COCC(O)C)C)C(C)C
InChI:   InChI=1/C9H20O3/c1-7(2)12-9(4)6-11-5-8(3)10/h7-10H,5-6H2,1-4H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -0.98212  SlogP: 1.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980778  Sterimol/B1: 2.06306  Sterimol/B2: 3.36874  Sterimol/B3: 3.41877
  Sterimol/B4: 6.2664  Sterimol/L: 13.2267 
 
 Surface and Volume Properties
  Accessible surface: 434.272  Positive charged surface: 330.088  Negative charged surface: 104.185  Volume: 196.5
  Hydrophobic surface: 303.558  Hydrophilic surface: 130.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.