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FDA-ZINC03830271

 MMsINC code: MMs01726064
Type: Ionized
Formula: C28H32N3O6+
SMILES:   O(C(=O)C1C(C(C(OC)=O)=C(N=C1C)C)c1cc([N+](=O)[O-])ccc1)C1CCC
[NH+](C1)Cc1ccccc1
InChI:   InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,25-26H,8,13-14,16-17H2,1-3H3/p+1/t23-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.579 g/mol  logS: -6.02194  SlogP: 3.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153696  Sterimol/B1: 3.18517  Sterimol/B2: 4.98575  Sterimol/B3: 7.01069
  Sterimol/B4: 8.28837  Sterimol/L: 18.6653 
 
 Surface and Volume Properties
  Accessible surface: 787.948  Positive charged surface: 501.538  Negative charged surface: 286.41  Volume: 486.375
  Hydrophobic surface: 634.783  Hydrophilic surface: 153.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01726056
FDA-ZINC03830271