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AURORAFEINCHEMIE-ZINC04000346

 MMsINC code: MMs00460583
Type: Neutral
Formula: C18H24N2O5
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(CC)C)C(O)=O)c(OC)cc1
InChI:   InChI=1/C18H24N2O5/c1-6-10(2)15(18(22)23)19-17(21)12-9-11-13(24-4)7-8-14(25-5)16(11)20(12)3/h7-10,15H,6H2,1-5H3,(H,19,21)(H,22,23)/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -3.21041  SlogP: 2.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079784  Sterimol/B1: 2.49329  Sterimol/B2: 5.08048  Sterimol/B3: 6.18314
  Sterimol/B4: 6.36088  Sterimol/L: 15.6576 
 
 Surface and Volume Properties
  Accessible surface: 613.794  Positive charged surface: 445.706  Negative charged surface: 162.715  Volume: 334.375
  Hydrophobic surface: 457.59  Hydrophilic surface: 156.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00460584
AURORAFEINCHEMIE-ZINC04000346