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AURORAFEINCHEMIE-ZINC04000368

 MMsINC code: MMs00460603
Type: Neutral
Formula: C19H26N2O6
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)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.425 g/mol  logS: -3.57424  SlogP: 2.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088387  Sterimol/B1: 3.46186  Sterimol/B2: 3.5988  Sterimol/B3: 5.43171
  Sterimol/B4: 7.68752  Sterimol/L: 16.9531 
 
 Surface and Volume Properties
  Accessible surface: 655.187  Positive charged surface: 495.909  Negative charged surface: 153.814  Volume: 361.875
  Hydrophobic surface: 485.607  Hydrophilic surface: 169.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00460604
AURORAFEINCHEMIE-ZINC04000368