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NCID-ZINC05352484

 MMsINC code: MMs02454343
Type: Ionized
Formula: C21H22NO5+
SMILES:   O1C(C)C(O)C([NH3+])CC1OCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H21NO5/c1-11-19(23)17(22)9-18(27-11)26-10-12-6-7-15-16(8-12)21(25)14-5-3-2-4-13(14)20(15)24/h2-8,11,17-19,23H,9-10,22H2,1H3/p+1/t11-,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.409 g/mol  logS: -4.16682  SlogP: 1.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173863  Sterimol/B1: 2.9242  Sterimol/B2: 3.00254  Sterimol/B3: 3.1228
  Sterimol/B4: 7.01378  Sterimol/L: 19.0173 
 
 Surface and Volume Properties
  Accessible surface: 623.649  Positive charged surface: 411.831  Negative charged surface: 211.818  Volume: 347.125
  Hydrophobic surface: 421.375  Hydrophilic surface: 202.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02454342
NCID-ZINC05352484