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ASINEX-ZINC02078989

 MMsINC code: MMs00263475
Type: Neutral
Formula: C24H23NO4
SMILES:   O=C1N(CCCCCC(O)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C24H23NO4/c26-18(27)12-2-1-7-13-25-23(28)21-19-14-8-3-4-9-15(14)20(22(21)24(25)29)17-11-6-5-10-16(17)19/h3-6,8-11,19-22H,1-2,7,12-13H2,(H,26,27)/t19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -3.84196  SlogP: 3.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785945  Sterimol/B1: 2.44909  Sterimol/B2: 3.2396  Sterimol/B3: 4.86848
  Sterimol/B4: 8.71941  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 661.669  Positive charged surface: 401.511  Negative charged surface: 260.158  Volume: 367.75
  Hydrophobic surface: 492.038  Hydrophilic surface: 169.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00263476
ASINEX-ZINC02078989