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NCID-ZINC01711258

 MMsINC code: MMs02338327
Type: Neutral
Formula: C11H24O
SMILES:   OC(CCC(CCCC)CC)C
InChI:   InChI=1/C11H24O/c1-4-6-7-11(5-2)9-8-10(3)12/h10-12H,4-9H2,1-3H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.312 g/mol  logS: -3.85073  SlogP: 3.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929521  Sterimol/B1: 2.35462  Sterimol/B2: 2.8368  Sterimol/B3: 3.63971
  Sterimol/B4: 7.69385  Sterimol/L: 13.2551 
 
 Surface and Volume Properties
  Accessible surface: 446.73  Positive charged surface: 340.878  Negative charged surface: 105.852  Volume: 213.125
  Hydrophobic surface: 337.146  Hydrophilic surface: 109.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.