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ANALYTICONDISCOVERY-ZINC03839561

 MMsINC code: MMs00026648
Type: Neutral
Formula: C20H25FN2O5
SMILES:   Fc1ccc(cc1)COC1CC(N(C1)C(=O)C1CCN(CC1)C(=O)C)C(O)=O
InChI:   InChI=1/C20H25FN2O5/c1-13(24)22-8-6-15(7-9-22)19(25)23-11-17(10-18(23)20(26)27)28-12-14-2-4-16(21)5-3-14/h2-5,15,17-18H,6-12H2,1H3,(H,26,27)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.427 g/mol  logS: -2.59189  SlogP: 1.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120603  Sterimol/B1: 2.33054  Sterimol/B2: 3.98609  Sterimol/B3: 5.67018
  Sterimol/B4: 8.61991  Sterimol/L: 17.604 
 
 Surface and Volume Properties
  Accessible surface: 647.396  Positive charged surface: 415.097  Negative charged surface: 232.3  Volume: 360.625
  Hydrophobic surface: 497.465  Hydrophilic surface: 149.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00026649
ANALYTICONDISCOVERY-ZINC03839561