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IBS-ZINC05390135

 MMsINC code: MMs01945347
Type: Ionized
Formula: C20H22NO4+
SMILES:   o1cccc1\C=C/1\Oc2c(ccc(O)c2C[NH+]2CC(CCC2)C)C\1=O
InChI:   InChI=1/C20H21NO4/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(25-20(15)16)10-14-5-3-9-24-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/p+1/b18-10-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.399 g/mol  logS: -4.74109  SlogP: 2.6826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739033  Sterimol/B1: 2.57377  Sterimol/B2: 3.90779  Sterimol/B3: 5.45471
  Sterimol/B4: 8.21964  Sterimol/L: 16.0273 
 
 Surface and Volume Properties
  Accessible surface: 602.696  Positive charged surface: 403.834  Negative charged surface: 198.862  Volume: 329
  Hydrophobic surface: 493.154  Hydrophilic surface: 109.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01945346
IBS-ZINC05390135