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AURORAFEINCHEMIE-ZINC04000368

 MMsINC code: MMs00460604
Type: Ionized
Formula: C19H25N2O6-
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C19H26N2O6/c1-10(2)7-12(19(23)24)20-18(22)13-8-11-9-14(25-4)16(26-5)17(27-6)15(11)21(13)3/h8-10,12H,7H2,1-6H3,(H,20,22)(H,23,24)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.417 g/mol  logS: -3.83469  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110138  Sterimol/B1: 2.41197  Sterimol/B2: 4.79901  Sterimol/B3: 6.13999
  Sterimol/B4: 7.18192  Sterimol/L: 16.066 
 
 Surface and Volume Properties
  Accessible surface: 650.479  Positive charged surface: 480.866  Negative charged surface: 163.994  Volume: 362
  Hydrophobic surface: 494.935  Hydrophilic surface: 155.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs00460603
AURORAFEINCHEMIE-ZINC04000368