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ANALYTICONDISCOVERY-ZINC03839561

 MMsINC code: MMs00026649
Type: Ionized
Formula: C20H24FN2O5-
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)/p-1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.419 g/mol  logS: -2.85234  SlogP: 0.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743091  Sterimol/B1: 2.92786  Sterimol/B2: 4.64355  Sterimol/B3: 4.84535
  Sterimol/B4: 6.6338  Sterimol/L: 18.7992 
 
 Surface and Volume Properties
  Accessible surface: 650.318  Positive charged surface: 398.374  Negative charged surface: 251.944  Volume: 362.375
  Hydrophobic surface: 502.079  Hydrophilic surface: 148.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00026648
ANALYTICONDISCOVERY-ZINC03839561