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ANALYTICONDISCOVERY-ZINC03838446

 MMsINC code: MMs00025909
Type: Neutral
Formula: C18H29N3O7
SMILES:   O(C(=O)C1N(CCC1)C(=O)C1N(CCC(NC(=O)COC)C1)C(=O)COC)C
InChI:   InChI=1/C18H29N3O7/c1-26-10-15(22)19-12-6-8-20(16(23)11-27-2)14(9-12)17(24)21-7-4-5-13(21)18(25)28-3/h12-14H,4-11H2,1-3H3,(H,19,22)/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=161.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.444 g/mol  logS: -1.69448  SlogP: -1.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977364  Sterimol/B1: 2.47506  Sterimol/B2: 4.84465  Sterimol/B3: 5.58291
  Sterimol/B4: 8.3245  Sterimol/L: 18.6442 
 
 Surface and Volume Properties
  Accessible surface: 682.046  Positive charged surface: 577.622  Negative charged surface: 104.424  Volume: 372.5
  Hydrophobic surface: 585.087  Hydrophilic surface: 96.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.