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NCID-ZINC01690569

 MMsINC code: MMs02322835
Type: Neutral
Formula: C10H22O2
SMILES:   OC(C(CCC)CO)CCCC
InChI:   InChI=1/C10H22O2/c1-3-5-7-10(12)9(8-11)6-4-2/h9-12H,3-8H2,1-2H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -2.17886  SlogP: 1.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790998  Sterimol/B1: 3.08773  Sterimol/B2: 3.36374  Sterimol/B3: 3.43864
  Sterimol/B4: 6.04518  Sterimol/L: 13.6604 
 
 Surface and Volume Properties
  Accessible surface: 433.446  Positive charged surface: 336.947  Negative charged surface: 96.4993  Volume: 202
  Hydrophobic surface: 309.206  Hydrophilic surface: 124.24
 
 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.