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ASINEX-ZINC04491531

 MMsINC code: MMs00342937
Type: Neutral
Formula: C24H23NO5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(=O)C2C3c4c(C(C2C1=O)CC3=O)cccc4
InChI:   InChI=1/C24H23NO5/c1-29-18-8-7-13(11-19(18)30-2)9-10-25-23(27)21-16-12-17(26)20(22(21)24(25)28)15-6-4-3-5-14(15)16/h3-8,11,16,20-22H,9-10,12H2,1-2H3/t16-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -3.76083  SlogP: 2.70127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996828  Sterimol/B1: 2.95674  Sterimol/B2: 4.75177  Sterimol/B3: 4.80379
  Sterimol/B4: 7.10701  Sterimol/L: 17.9519 
 
 Surface and Volume Properties
  Accessible surface: 668.774  Positive charged surface: 438.354  Negative charged surface: 230.42  Volume: 378.75
  Hydrophobic surface: 540.437  Hydrophilic surface: 128.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.