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PUBCHEM-ZINC06068283

 MMsINC code: MMs03521202
Type: Neutral
Formula: C20H24NO4+
SMILES:   O1C2C34CC[N+](C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)(CC=C)C
InChI:   InChI=1/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.415 g/mol  logS: -2.16586  SlogP: 1.44597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302196  Sterimol/B1: 2.87266  Sterimol/B2: 3.45633  Sterimol/B3: 4.81976
  Sterimol/B4: 6.87437  Sterimol/L: 13.4171 
 
 Surface and Volume Properties
  Accessible surface: 506.971  Positive charged surface: 346.858  Negative charged surface: 160.113  Volume: 313.625
  Hydrophobic surface: 321.486  Hydrophilic surface: 185.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.