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NCID-ZINC04691792

 MMsINC code: MMs02393433
Type: Neutral
Formula: C10H20O
SMILES:   OCCC1CCC(CCC1)C
InChI:   InChI=1/C10H20O/c1-9-3-2-4-10(6-5-9)7-8-11/h9-11H,2-8H2,1H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.42148  SlogP: 2.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127093  Sterimol/B1: 2.31439  Sterimol/B2: 3.51613  Sterimol/B3: 3.9076
  Sterimol/B4: 4.46183  Sterimol/L: 12.0882 
 
 Surface and Volume Properties
  Accessible surface: 371.749  Positive charged surface: 298.138  Negative charged surface: 73.6109  Volume: 180.625
  Hydrophobic surface: 298.172  Hydrophilic surface: 73.577
 
 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.