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PUBCHEM-ZINC00525860

 MMsINC code: MMs02699795
Type: Neutral
Formula: C18H24NO4+
SMILES:   O1C2C3[N+](C(CC(OC(=O)C(CO)c4ccccc4)C3)C12)(C)C
InChI:   InChI=1/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14+,15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -2.26031  SlogP: 1.0627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108147  Sterimol/B1: 3.50022  Sterimol/B2: 3.94335  Sterimol/B3: 4.28914
  Sterimol/B4: 5.78762  Sterimol/L: 15.6326 
 
 Surface and Volume Properties
  Accessible surface: 548.22  Positive charged surface: 408.341  Negative charged surface: 139.88  Volume: 308.25
  Hydrophobic surface: 444.902  Hydrophilic surface: 103.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.