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PUBCHEM-ZINC04546455

 MMsINC code: MMs03131873
Type: Neutral
Formula: C14H29NO6
SMILES:   OC(C(O)C(O)CO)C(O)CN(C(=O)CCCCCC)C
InChI:   InChI=1/C14H29NO6/c1-3-4-5-6-7-12(19)15(2)8-10(17)13(20)14(21)11(18)9-16/h10-11,13-14,16-18,20-21H,3-9H2,1-2H3/t10-,11-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.387 g/mol  logS: -0.91443  SlogP: -1.1489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030763  Sterimol/B1: 2.45842  Sterimol/B2: 3.02109  Sterimol/B3: 3.34692
  Sterimol/B4: 6.85798  Sterimol/L: 20.1616 
 
 Surface and Volume Properties
  Accessible surface: 596.609  Positive charged surface: 465.607  Negative charged surface: 131.002  Volume: 305.75
  Hydrophobic surface: 374.849  Hydrophilic surface: 221.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.