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IBS-ZINC04337781

 MMsINC code: MMs01885159
Type: Ionized
Formula: C17H28NO4+
SMILES:   O1CCCC1C[NH2+]CC(COc1c(OC)cccc1OC)C
InChI:   InChI=1/C17H27NO4/c1-13(10-18-11-14-6-5-9-21-14)12-22-17-15(19-2)7-4-8-16(17)20-3/h4,7-8,13-14,18H,5-6,9-12H2,1-3H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.414 g/mol  logS: -2.37713  SlogP: 1.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447811  Sterimol/B1: 2.15145  Sterimol/B2: 4.69165  Sterimol/B3: 4.72773
  Sterimol/B4: 6.68754  Sterimol/L: 17.1153 
 
 Surface and Volume Properties
  Accessible surface: 617.604  Positive charged surface: 524.759  Negative charged surface: 92.8449  Volume: 325.625
  Hydrophobic surface: 566.988  Hydrophilic surface: 50.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01885158
IBS-ZINC04337781