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IBS-ZINC02100721

 MMsINC code: MMs01784957
Type: Neutral
Formula: C20H21NO5
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CNC(C(CC)C)C(O)=O
InChI:   InChI=1/C20H21NO5/c1-3-11(2)17(19(23)24)21-10-15-16(22)9-8-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h4-9,11,17,21-22H,3,10H2,1-2H3,(H,23,24)/t11-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -5.31192  SlogP: 3.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538996  Sterimol/B1: 2.68978  Sterimol/B2: 3.36301  Sterimol/B3: 3.76241
  Sterimol/B4: 7.89955  Sterimol/L: 16.7002 
 
 Surface and Volume Properties
  Accessible surface: 592.193  Positive charged surface: 358.062  Negative charged surface: 223.35  Volume: 332.875
  Hydrophobic surface: 390.318  Hydrophilic surface: 201.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.