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IFLAB-ZINC04279110

 MMsINC code: MMs02035263
Type: Neutral
Formula: C21H35NO4
SMILES:   O1C(CN(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/t16-,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.514 g/mol  logS: -4.23873  SlogP: 2.8496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331155  Sterimol/B1: 3.51183  Sterimol/B2: 3.66902  Sterimol/B3: 4.50527
  Sterimol/B4: 5.63891  Sterimol/L: 21.5609 
 
 Surface and Volume Properties
  Accessible surface: 712.607  Positive charged surface: 537.623  Negative charged surface: 174.985  Volume: 384.75
  Hydrophobic surface: 561.689  Hydrophilic surface: 150.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02035264
IFLAB-ZINC04279110