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PUBCHEM-ZINC06202655

 MMsINC code: MMs03610247
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.848 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: 0.268246  Sterimol/B1: 3.11171  Sterimol/B2: 4.07734  Sterimol/B3: 4.98489
  Sterimol/B4: 5.99771  Sterimol/L: 13.8096 
 
 Surface and Volume Properties
  Accessible surface: 501.357  Positive charged surface: 342.41  Negative charged surface: 158.946  Volume: 315.5
  Hydrophobic surface: 317.111  Hydrophilic surface: 184.246
 
 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.