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PUBCHEM-ZINC06412027

 MMsINC code: MMs03715218
Type: Ionized
Formula: C21H22N2O4
SMILES:   O1c2c(cccc2)C([O-])=C(C(CC)c2cc(NC(=O)CC[NH3+])ccc2)C1=O
InChI:   InChI=1/C21H22N2O4/c1-2-15(13-6-5-7-14(12-13)23-18(24)10-11-22)19-20(25)16-8-3-4-9-17(16)27-21(19)26/h3-9,12,15,25H,2,10-11,22H2,1H3,(H,23,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.32591  SlogP: 2.5115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807626  Sterimol/B1: 2.49032  Sterimol/B2: 2.62713  Sterimol/B3: 6.22192
  Sterimol/B4: 9.23931  Sterimol/L: 19.1514 
 
 Surface and Volume Properties
  Accessible surface: 643.492  Positive charged surface: 423.229  Negative charged surface: 220.263  Volume: 356.875
  Hydrophobic surface: 435.249  Hydrophilic surface: 208.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs03715217
PUBCHEM-ZINC06412027