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CHEMDIV-ZINC00166979

 MMsINC code: MMs00835099
Type: Ionized
Formula: C17H28NO5+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1c(OC)cccc1OC)C
InChI:   InChI=1/C17H27NO5/c1-12-8-18(9-13(2)23-12)10-14(19)11-22-17-15(20-3)6-5-7-16(17)21-4/h5-7,12-14,19H,8-11H2,1-4H3/p+1/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.413 g/mol  logS: -2.15288  SlogP: 0.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685814  Sterimol/B1: 2.3123  Sterimol/B2: 3.8819  Sterimol/B3: 5.0742
  Sterimol/B4: 7.65361  Sterimol/L: 16.8334 
 
 Surface and Volume Properties
  Accessible surface: 630.688  Positive charged surface: 517.289  Negative charged surface: 113.399  Volume: 331.875
  Hydrophobic surface: 531.413  Hydrophilic surface: 99.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00835098
CHEMDIV-ZINC00166979