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PUBCHEM-ZINC06380659

 MMsINC code: MMs03694600
Type: Ionized
Formula: C16H34NO5+
SMILES:   O(C)C1C(O)C([NH+](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/p+1/t13-,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.45 g/mol  logS: -0.6266  SlogP: -1.0304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250605  Sterimol/B1: 3.17349  Sterimol/B2: 3.22401  Sterimol/B3: 4.13956
  Sterimol/B4: 5.30053  Sterimol/L: 22.0808 
 
 Surface and Volume Properties
  Accessible surface: 647.518  Positive charged surface: 549.938  Negative charged surface: 97.58  Volume: 339.125
  Hydrophobic surface: 495.716  Hydrophilic surface: 151.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03694599
PUBCHEM-ZINC06380659