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IFLAB-ZINC04279108

 MMsINC code: MMs02035260
Type: Ionized
Formula: C21H36NO4+
SMILES:   O1C(C[NH+](CC1C)CC(O)COCCOc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C21H35NO4/c1-16-12-22(13-17(2)26-16)14-19(23)15-24-10-11-25-20-8-6-18(7-9-20)21(3,4)5/h6-9,16-17,19,23H,10-15H2,1-5H3/p+1/t16-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.522 g/mol  logS: -4.21434  SlogP: 1.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384745  Sterimol/B1: 2.56938  Sterimol/B2: 4.78493  Sterimol/B3: 5.6026
  Sterimol/B4: 5.63778  Sterimol/L: 21.0836 
 
 Surface and Volume Properties
  Accessible surface: 730.251  Positive charged surface: 566.955  Negative charged surface: 163.296  Volume: 392.875
  Hydrophobic surface: 585.559  Hydrophilic surface: 144.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02035259
IFLAB-ZINC04279108