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NANOSIN-ZINC04256754

 MMsINC code: MMs02204937
Type: Neutral
Formula: C24H30N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)C(OC)=O
InChI:   InChI=1/C24H30N2O6/c1-16(2)13-20(26-24(30)32-15-18-7-5-4-6-8-18)22(28)25-21(23(29)31-3)14-17-9-11-19(27)12-10-17/h4-12,16,20-21,27H,13-15H2,1-3H3,(H,25,28)(H,26,30)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.512 g/mol  logS: -5.21541  SlogP: 3.19997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112124  Sterimol/B1: 2.10789  Sterimol/B2: 3.67879  Sterimol/B3: 6.14701
  Sterimol/B4: 11.1216  Sterimol/L: 17.9797 
 
 Surface and Volume Properties
  Accessible surface: 765.194  Positive charged surface: 498.872  Negative charged surface: 266.322  Volume: 431.5
  Hydrophobic surface: 571.029  Hydrophilic surface: 194.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.