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PUBCHEM-ZINC06403383

 MMsINC code: MMs03707995
Type: Ionized
Formula: C20H28NO6+
SMILES:   O(C(=O)c1ccccc1)C1C(C(OCC)=O)C([NH2+]C(C)C1C(OCC)=O)C
InChI:   InChI=1/C20H27NO6/c1-5-25-19(23)15-12(3)21-13(4)16(20(24)26-6-2)17(15)27-18(22)14-10-8-7-9-11-14/h7-13,15-17,21H,5-6H2,1-4H3/p+1/t12-,13-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.445 g/mol  logS: -3.29614  SlogP: 0.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133038  Sterimol/B1: 3.82432  Sterimol/B2: 3.83887  Sterimol/B3: 4.30942
  Sterimol/B4: 9.69268  Sterimol/L: 15.2659 
 
 Surface and Volume Properties
  Accessible surface: 652.859  Positive charged surface: 440.646  Negative charged surface: 212.212  Volume: 370
  Hydrophobic surface: 491.884  Hydrophilic surface: 160.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03707994
PUBCHEM-ZINC06403383