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AURORAFEINCHEMIE-ZINC04235770

 MMsINC code: MMs00468991
Type: Neutral
Formula: C12H21N3O5
SMILES:   O1C2C(OCC2OC(=O)NCC)C(NC(=O)NCC)C1
InChI:   InChI=1/C12H21N3O5/c1-3-13-11(16)15-7-5-18-10-8(6-19-9(7)10)20-12(17)14-4-2/h7-10H,3-6H2,1-2H3,(H,14,17)(H2,13,15,16)/t7-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.316 g/mol  logS: -1.0911  SlogP: -0.4136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0321086  Sterimol/B1: 2.77647  Sterimol/B2: 3.25223  Sterimol/B3: 3.89917
  Sterimol/B4: 4.06195  Sterimol/L: 20.1303 
 
 Surface and Volume Properties
  Accessible surface: 558.734  Positive charged surface: 443.361  Negative charged surface: 115.373  Volume: 268.25
  Hydrophobic surface: 362.655  Hydrophilic surface: 196.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.