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PUBCHEM-ZINC02006754

 MMsINC code: MMs02846757
Type: Ionized
Formula: C23H30NO4+
SMILES:   O(C)c1c2-c3c(CC4[NH+](CCc(cc1OC)c24)CC(C)C)ccc(O)c3OC
InChI:   InChI=1/C23H29NO4/c1-13(2)12-24-9-8-15-11-18(26-3)23(28-5)21-19(15)16(24)10-14-6-7-17(25)22(27-4)20(14)21/h6-7,11,13,16,25H,8-10,12H2,1-5H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.496 g/mol  logS: -4.546  SlogP: 2.87464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140083  Sterimol/B1: 2.47895  Sterimol/B2: 5.8795  Sterimol/B3: 6.42046
  Sterimol/B4: 6.7337  Sterimol/L: 14.7429 
 
 Surface and Volume Properties
  Accessible surface: 644.284  Positive charged surface: 513.977  Negative charged surface: 130.019  Volume: 388.25
  Hydrophobic surface: 547.971  Hydrophilic surface: 96.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02846756
PUBCHEM-ZINC02006754