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AURORAFEINCHEMIE-ZINC04073587

 MMsINC code: MMs00466464
Type: Neutral
Formula: C18H31N3O6
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C18H31N3O6/c1-11(2)14(16(24)25)20-15(23)12-6-8-21(9-7-12)13(22)10-19-17(26)27-18(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,19,26)(H,20,23)(H,24,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.461 g/mol  logS: -2.09616  SlogP: 0.9751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528611  Sterimol/B1: 2.47225  Sterimol/B2: 3.06016  Sterimol/B3: 5.01853
  Sterimol/B4: 7.69409  Sterimol/L: 20.1669 
 
 Surface and Volume Properties
  Accessible surface: 675.275  Positive charged surface: 487.691  Negative charged surface: 187.584  Volume: 369
  Hydrophobic surface: 397.871  Hydrophilic surface: 277.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00466465
AURORAFEINCHEMIE-ZINC04073587