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NCID-ZINC05830544

 MMsINC code: MMs02503654
Type: Ionized
Formula: C20H30NO9+
SMILES:   O(C(OCC)=O)c1cc(ccc1OC(OCC)=O)C(OC(OCC)=O)C[NH2+]C(C)C
InChI:   InChI=1/C20H29NO9/c1-6-25-18(22)28-15-10-9-14(11-16(15)29-19(23)26-7-2)17(12-21-13(4)5)30-20(24)27-8-3/h9-11,13,17,21H,6-8,12H2,1-5H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.458 g/mol  logS: -4.06799  SlogP: 3.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998933  Sterimol/B1: 3.58753  Sterimol/B2: 3.75399  Sterimol/B3: 5.37624
  Sterimol/B4: 9.05586  Sterimol/L: 17.3036 
 
 Surface and Volume Properties
  Accessible surface: 784.422  Positive charged surface: 550.736  Negative charged surface: 233.686  Volume: 407.25
  Hydrophobic surface: 535.844  Hydrophilic surface: 248.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02503653
NCID-ZINC05830544