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PUBCHEM-ZINC06583057

 MMsINC code: MMs03808543
Type: Ionized
Formula: C21H20NO6+
SMILES:   O(C(=O)CC[NH3+])C1c2c(CCC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
InChI:   InChI=1/C21H19NO6/c22-9-8-14(23)28-13-7-3-6-12-15(13)21(27)17-16(20(12)26)18(24)10-4-1-2-5-11(10)19(17)25/h1-2,4-5,13,26-27H,3,6-9,22H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.392 g/mol  logS: -3.67913  SlogP: 1.52127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338884  Sterimol/B1: 2.78521  Sterimol/B2: 3.33402  Sterimol/B3: 3.55308
  Sterimol/B4: 8.13976  Sterimol/L: 17.0158 
 
 Surface and Volume Properties
  Accessible surface: 602.574  Positive charged surface: 418.705  Negative charged surface: 183.87  Volume: 342
  Hydrophobic surface: 392.614  Hydrophilic surface: 209.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03808542
PUBCHEM-ZINC06583057