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NCID-ZINC04887351

 MMsINC code: MMs02412715
Type: Ionized
Formula: C18H24NO3+
SMILES:   O1C2C3C4(C([NH+](CC4)C)Cc4c3c1c(OC)cc4)CCC2O
InChI:   InChI=1/C18H23NO3/c1-19-8-7-18-6-5-11(20)16-15(18)14-10(9-13(18)19)3-4-12(21-2)17(14)22-16/h3-4,11,13,15-16,20H,5-9H2,1-2H3/p+1/t11-,13+,15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -2.25278  SlogP: 0.52397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994052  Sterimol/B1: 2.24137  Sterimol/B2: 2.45457  Sterimol/B3: 4.42009
  Sterimol/B4: 8.95164  Sterimol/L: 14.0413 
 
 Surface and Volume Properties
  Accessible surface: 511.497  Positive charged surface: 416.743  Negative charged surface: 94.7539  Volume: 295.875
  Hydrophobic surface: 407.398  Hydrophilic surface: 104.099
 
 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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Parent related molecule:


MMs02412714
NCID-ZINC04887351