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NCID-ZINC05373191

 MMsINC code: MMs02456665
Type: Ionized
Formula: C14H26NO5+
SMILES:   O1C(C)C(O)C([NH3+])CC1OC1CC(O)(CCC1)C(=O)C
InChI:   InChI=1/C14H25NO5/c1-8-13(17)11(15)6-12(19-8)20-10-4-3-5-14(18,7-10)9(2)16/h8,10-13,17-18H,3-7,15H2,1-2H3/p+1/t8-,10-,11-,12+,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.364 g/mol  logS: -0.99089  SlogP: -0.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124481  Sterimol/B1: 2.07694  Sterimol/B2: 3.41305  Sterimol/B3: 4.92795
  Sterimol/B4: 6.8584  Sterimol/L: 15.1308 
 
 Surface and Volume Properties
  Accessible surface: 534.272  Positive charged surface: 409.559  Negative charged surface: 124.712  Volume: 282.875
  Hydrophobic surface: 353.916  Hydrophilic surface: 180.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs02456664
NCID-ZINC05373191