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NCID-ZINC05712220

 MMsINC code: MMs02488509
Type: Neutral
Formula: C22H25NO5
SMILES:   O(C(=O)C)c1c2C3=CC(OC(=O)C)=CCC34C(N(CC4)C)Cc2ccc1OC
InChI:   InChI=1/C22H25NO5/c1-13(24)27-16-7-8-22-9-10-23(3)19(22)11-15-5-6-18(26-4)21(28-14(2)25)20(15)17(22)12-16/h5-7,12,19H,8-11H2,1-4H3/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -3.26729  SlogP: 3.10117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13525  Sterimol/B1: 2.49678  Sterimol/B2: 5.42731  Sterimol/B3: 6.41132
  Sterimol/B4: 6.75647  Sterimol/L: 14.2022 
 
 Surface and Volume Properties
  Accessible surface: 609.056  Positive charged surface: 437.642  Negative charged surface: 171.415  Volume: 364
  Hydrophobic surface: 522.334  Hydrophilic surface: 86.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02488510
NCID-ZINC05712220