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PUBCHEM-ZINC04127920

MMsINC code: MMs03093275

Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1ccc2c(C34CC(=O)CCC3C([NH+](CC4)C)C2)c1O
InChI:   InChI=1/C18H23NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3,6,13-14,21H,4-5,7-10H2,1-2H3/p+1/t13-,14+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -1.78757  SlogP: 0.85087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277394  Sterimol/B1: 2.18632  Sterimol/B2: 3.96176  Sterimol/B3: 4.20646
  Sterimol/B4: 8.31966  Sterimol/L: 13.1435 
 
 Surface and Volume Properties
  Accessible surface: 502.94  Positive charged surface: 408.172  Negative charged surface: 94.7682  Volume: 300.25
  Hydrophobic surface: 398.389  Hydrophilic surface: 104.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03093274
PUBCHEM-ZINC04127920