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PUBCHEM-ZINC02581433

 MMsINC code: MMs02904005
Type: Neutral
Formula: C14H28O2
SMILES:   OC(=O)C(CCCCCC)CCCCCC
InChI:   InChI=1/C14H28O2/c1-3-5-7-9-11-13(14(15)16)12-10-8-6-4-2/h13H,3-12H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.63215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -5.14948  SlogP: 4.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276887  Sterimol/B1: 2.57359  Sterimol/B2: 3.24972  Sterimol/B3: 3.3627
  Sterimol/B4: 4.60784  Sterimol/L: 19.7221 
 
 Surface and Volume Properties
  Accessible surface: 549.624  Positive charged surface: 437.47  Negative charged surface: 112.154  Volume: 268.625
  Hydrophobic surface: 430.208  Hydrophilic surface: 119.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs02904006
PUBCHEM-ZINC02581433