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PUBCHEM-ZINC05194670

 MMsINC code: MMs03222807
Type: Ionized
Formula: C21H26NO3+
SMILES:   O(C(=O)C(O)(C#CC(C)=C)c1ccccc1)C1C2[NH+](C(CC1)CC2)C
InChI:   InChI=1/C21H25NO3/c1-15(2)13-14-21(24,16-7-5-4-6-8-16)20(23)25-19-12-10-17-9-11-18(19)22(17)3/h4-8,17-19,24H,1,9-12H2,2-3H3/p+1/t17-,18+,19+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.443 g/mol  logS: -4.9241  SlogP: 1.51651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121944  Sterimol/B1: 2.21067  Sterimol/B2: 3.85925  Sterimol/B3: 4.60726
  Sterimol/B4: 9.42484  Sterimol/L: 16.6654 
 
 Surface and Volume Properties
  Accessible surface: 634.596  Positive charged surface: 435.476  Negative charged surface: 199.12  Volume: 354
  Hydrophobic surface: 504.47  Hydrophilic surface: 130.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03222806
PUBCHEM-ZINC05194670