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IFLAB-ZINC04554407

 MMsINC code: MMs02059147
Type: Neutral
Formula: C18H25N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCC)c1cc2OCOc2cc1
InChI:   InChI=1/C18H25N3O5/c1-2-5-19-17(22)18(23)20-11-14(21-6-8-24-9-7-21)13-3-4-15-16(10-13)26-12-25-15/h3-4,10,14H,2,5-9,11-12H2,1H3,(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)=104.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -2.37703  SlogP: 0.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509454  Sterimol/B1: 3.30734  Sterimol/B2: 4.05565  Sterimol/B3: 5.31136
  Sterimol/B4: 8.21871  Sterimol/L: 18.1845 
 
 Surface and Volume Properties
  Accessible surface: 644.44  Positive charged surface: 491.033  Negative charged surface: 153.407  Volume: 343.125
  Hydrophobic surface: 458.836  Hydrophilic surface: 185.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059148
IFLAB-ZINC04554407