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PUBCHEM-ZINC05964688

 MMsINC code: MMs03465030
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.426 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: 0.396237  Sterimol/B1: 2.03681  Sterimol/B2: 4.65858  Sterimol/B3: 6.66926
  Sterimol/B4: 11.0114  Sterimol/L: 14.5088 
 
 Surface and Volume Properties
  Accessible surface: 652.233  Positive charged surface: 396.167  Negative charged surface: 252.26  Volume: 396.875
  Hydrophobic surface: 498.333  Hydrophilic surface: 153.9
 
 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.