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IBS-ZINC03882115

 MMsINC code: MMs01871666
Type: Ionized
Formula: C27H20N3O5-
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(c1ccc(cc1)C(=O
)[O-])C2=O
InChI:   InChI=1/C27H21N3O5/c1-35-18-6-4-5-16(13-18)24-23-20(19-7-2-3-8-21(19)28-23)14-22-25(31)29(27(34)30(22)24)17-11-9-15(10-12-17)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/p-1/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.473 g/mol  logS: -6.19508  SlogP: 3.11837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711765  Sterimol/B1: 2.25967  Sterimol/B2: 3.02157  Sterimol/B3: 4.68133
  Sterimol/B4: 13.1277  Sterimol/L: 19.1017 
 
 Surface and Volume Properties
  Accessible surface: 720.277  Positive charged surface: 405.679  Negative charged surface: 309.69  Volume: 425.375
  Hydrophobic surface: 543.409  Hydrophilic surface: 176.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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: 0
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Parent related molecule:


MMs01871665
IBS-ZINC03882115