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IBS-ZINC02212749

 MMsINC code: MMs01804544
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(C)c1cc(ccc1O)C1N(CCCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C21H21N3O5/c1-29-16-11-12(7-8-15(16)27)20-17-18(13-5-2-3-6-14(13)26)22-23-19(17)21(28)24(20)9-4-10-25/h2-3,5-8,11,20,25-27H,4,9-10H2,1H3,(H,22,23)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=131.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.62517  SlogP: 2.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246388  Sterimol/B1: 2.32915  Sterimol/B2: 3.13174  Sterimol/B3: 6.76256
  Sterimol/B4: 8.75394  Sterimol/L: 15.2717 
 
 Surface and Volume Properties
  Accessible surface: 621.321  Positive charged surface: 432.245  Negative charged surface: 189.076  Volume: 361.625
  Hydrophobic surface: 383.878  Hydrophilic surface: 237.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.