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PUBCHEM-ZINC03593267

 MMsINC code: MMs03018175
Type: Neutral
Formula: C19H24N2O7
SMILES:   O1CCN(CC1)CCOC(=O)C1N(CC(O)C1)C(=O)c1cc2OCOc2cc1
InChI:   InChI=1/C19H24N2O7/c22-14-10-15(19(24)26-8-5-20-3-6-25-7-4-20)21(11-14)18(23)13-1-2-16-17(9-13)28-12-27-16/h1-2,9,14-15,22H,3-8,10-12H2/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.408 g/mol  logS: -2.12573  SlogP: -0.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615354  Sterimol/B1: 3.44996  Sterimol/B2: 4.28765  Sterimol/B3: 5.51445
  Sterimol/B4: 6.14116  Sterimol/L: 18.2111 
 
 Surface and Volume Properties
  Accessible surface: 655.272  Positive charged surface: 498.819  Negative charged surface: 156.454  Volume: 352.625
  Hydrophobic surface: 484.382  Hydrophilic surface: 170.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03018176
PUBCHEM-ZINC03593267