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PUBCHEM-ZINC03758673

 MMsINC code: MMs03072661
Type: Neutral
Formula: C25H27NO4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO4/c1-29-21-9-10-23(30-2)22(16-21)24(26-13-11-18(12-14-26)25(27)28)20-8-7-17-5-3-4-6-19(17)15-20/h3-10,15-16,18,24H,11-14H2,1-2H3,(H,27,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -5.30757  SlogP: 4.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262292  Sterimol/B1: 1.98081  Sterimol/B2: 2.33025  Sterimol/B3: 7.46288
  Sterimol/B4: 11.3525  Sterimol/L: 15.3755 
 
 Surface and Volume Properties
  Accessible surface: 673.083  Positive charged surface: 475.07  Negative charged surface: 189.529  Volume: 400.5
  Hydrophobic surface: 572.393  Hydrophilic surface: 100.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.