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IFLAB-ZINC04554445

 MMsINC code: MMs02059175
Type: Neutral
Formula: C18H25N3O6
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCOC)c1cc2OCOc2cc1
InChI:   InChI=1/C18H25N3O6/c1-24-7-4-19-17(22)18(23)20-11-14(21-5-8-25-9-6-21)13-2-3-15-16(10-13)27-12-26-15/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,22)(H,20,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.413 g/mol  logS: -1.99069  SlogP: -0.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493514  Sterimol/B1: 3.70756  Sterimol/B2: 3.75445  Sterimol/B3: 4.52489
  Sterimol/B4: 9.4331  Sterimol/L: 18.2788 
 
 Surface and Volume Properties
  Accessible surface: 660.168  Positive charged surface: 530.807  Negative charged surface: 129.361  Volume: 351.5
  Hydrophobic surface: 492.358  Hydrophilic surface: 167.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02059176
IFLAB-ZINC04554445