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PUBCHEM-ZINC04096689

 MMsINC code: MMs03090026
Type: Ionized
Formula: C21H26NO5+
SMILES:   O(C(=O)C)C1C=C2C3(C=C1OC)c1c(CC2[NH+](CC3)C)ccc(OC)c1O
InChI:   InChI=1/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -2.93745  SlogP: 0.88367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36024  Sterimol/B1: 2.24911  Sterimol/B2: 4.7846  Sterimol/B3: 7.56773
  Sterimol/B4: 7.79043  Sterimol/L: 14.1738 
 
 Surface and Volume Properties
  Accessible surface: 623.078  Positive charged surface: 499.001  Negative charged surface: 124.077  Volume: 361.75
  Hydrophobic surface: 502.962  Hydrophilic surface: 120.116
 
 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:


MMs03090025
PUBCHEM-ZINC04096689