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PUBCHEM-ZINC03636681

 MMsINC code: MMs03030089
Type: Neutral
Formula: C16H30O3
SMILES:   OC1CCCC1CCCCCCCCCCC(O)=O
InChI:   InChI=1/C16H30O3/c17-15-12-9-11-14(15)10-7-5-3-1-2-4-6-8-13-16(18)19/h14-15,17H,1-13H2,(H,18,19)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.413 g/mol  logS: -4.10632  SlogP: 4.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203028  Sterimol/B1: 2.10554  Sterimol/B2: 2.56585  Sterimol/B3: 3.43637
  Sterimol/B4: 5.27935  Sterimol/L: 21.6927 
 
 Surface and Volume Properties
  Accessible surface: 600.605  Positive charged surface: 485.181  Negative charged surface: 115.424  Volume: 297.75
  Hydrophobic surface: 460.382  Hydrophilic surface: 140.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03030090
PUBCHEM-ZINC03636681