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PUBCHEM-ZINC02003075

 MMsINC code: MMs02844727
Type: Neutral
Formula: C15H32O2
SMILES:   O(C(CCCC)(CCCC)CCCC)CCO
InChI:   InChI=1/C15H32O2/c1-4-7-10-15(11-8-5-2,12-9-6-3)17-14-13-16/h16H,4-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.419 g/mol  logS: -4.2089  SlogP: 4.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.450709  Sterimol/B1: 2.17019  Sterimol/B2: 3.43959  Sterimol/B3: 6.83023
  Sterimol/B4: 8.99868  Sterimol/L: 12.3731 
 
 Surface and Volume Properties
  Accessible surface: 563.103  Positive charged surface: 447.139  Negative charged surface: 115.965  Volume: 290.5
  Hydrophobic surface: 442.431  Hydrophilic surface: 120.672
 
 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.