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AURORAFEINCHEMIE-ZINC05156540

 MMsINC code: MMs00472469
Type: Neutral
Formula: C16H24N2O5
SMILES:   O(C)c1cc(ccc1OC)CNC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C16H24N2O5/c1-5-10(2)14(15(19)20)18-16(21)17-9-11-6-7-12(22-3)13(8-11)23-4/h6-8,10,14H,5,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.377 g/mol  logS: -2.7148  SlogP: 2.2687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735315  Sterimol/B1: 2.53308  Sterimol/B2: 3.21802  Sterimol/B3: 4.56194
  Sterimol/B4: 7.53439  Sterimol/L: 16.7489 
 
 Surface and Volume Properties
  Accessible surface: 612.872  Positive charged surface: 446.799  Negative charged surface: 166.073  Volume: 316.5
  Hydrophobic surface: 420.196  Hydrophilic surface: 192.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00472470
AURORAFEINCHEMIE-ZINC05156540