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AURORAFEINCHEMIE-ZINC04073437

 MMsINC code: MMs00466384
Type: Neutral
Formula: C20H35N3O7
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C20H35N3O7/c1-11(2)14(22-19(29)30-20(4,5)6)17(26)23-9-7-13(8-10-23)16(25)21-15(12(3)24)18(27)28/h11-15,24H,7-10H2,1-6H3,(H,21,25)(H,22,29)(H,27,28)/t12-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.514 g/mol  logS: -2.22083  SlogP: 0.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054595  Sterimol/B1: 3.28552  Sterimol/B2: 3.8925  Sterimol/B3: 4.97427
  Sterimol/B4: 6.79534  Sterimol/L: 20.7834 
 
 Surface and Volume Properties
  Accessible surface: 708.052  Positive charged surface: 495.882  Negative charged surface: 212.17  Volume: 406.75
  Hydrophobic surface: 408.574  Hydrophilic surface: 299.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00466385
AURORAFEINCHEMIE-ZINC04073437