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PUBCHEM-ZINC06380659

 MMsINC code: MMs03694599
Type: Neutral
Formula: C16H33NO5
SMILES:   O(C)C1C(O)C(N(CC1O)CCCCCCOCCC)CO
InChI:   InChI=1/C16H33NO5/c1-3-9-22-10-7-5-4-6-8-17-11-14(19)16(21-2)15(20)13(17)12-18/h13-16,18-20H,3-12H2,1-2H3/t13-,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.442 g/mol  logS: -0.65099  SlogP: 0.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229765  Sterimol/B1: 2.9793  Sterimol/B2: 3.26171  Sterimol/B3: 4.19028
  Sterimol/B4: 5.64539  Sterimol/L: 21.592 
 
 Surface and Volume Properties
  Accessible surface: 650.166  Positive charged surface: 556.209  Negative charged surface: 93.9574  Volume: 332.625
  Hydrophobic surface: 494.846  Hydrophilic surface: 155.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03694600
PUBCHEM-ZINC06380659