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PUBCHEM-ZINC05964689

 MMsINC code: MMs03465031
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C(=O)C1(CC2C(c3c1[nH]c1c3cccc1)C[N+]([O-])=C2C)C(OC(C)C)=O
)C(C)C
InChI:   InChI=1/C23H28N2O5/c1-12(2)29-21(26)23(22(27)30-13(3)4)10-16-14(5)25(28)11-17(16)19-15-8-6-7-9-18(15)24-20(19)23/h6-9,12-13,16-17,24H,10-11H2,1-5H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.66932  SlogP: 3.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439206  Sterimol/B1: 2.0705  Sterimol/B2: 5.73069  Sterimol/B3: 5.96264
  Sterimol/B4: 11.3357  Sterimol/L: 13.3602 
 
 Surface and Volume Properties
  Accessible surface: 662.547  Positive charged surface: 399.307  Negative charged surface: 258.607  Volume: 397.5
  Hydrophobic surface: 505.241  Hydrophilic surface: 157.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.