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FDA-ZINC03831176

 MMsINC code: MMs01727097
Type: Ionized
Formula: C21H28NO4+
SMILES:   O1C2C34CC[NH+](C(Cc5c3c1c(O)cc5)C4(O)CCC2O)CC1CCC1
InChI:   InChI=1/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/t15-,16+,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.458 g/mol  logS: -2.70551  SlogP: 0.29017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1876  Sterimol/B1: 2.88639  Sterimol/B2: 3.57988  Sterimol/B3: 4.4709
  Sterimol/B4: 8.86954  Sterimol/L: 14.067 
 
 Surface and Volume Properties
  Accessible surface: 565.252  Positive charged surface: 295.089  Negative charged surface: 111.84  Volume: 345
  Hydrophobic surface: 426.132  Hydrophilic surface: 139.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs01727096
FDA-ZINC03831176