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CHEMDIV-ZINC06736930

 MMsINC code: MMs01005009
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1cc2c(cc1)C(O)N(CCC)C2=O
InChI:   InChI=1/C22H26N2O5/c1-4-11-24-21(26)16-7-6-15(13-17(16)22(24)27)20(25)23-10-9-14-5-8-18(28-2)19(12-14)29-3/h5-8,12-13,21,26H,4,9-11H2,1-3H3,(H,23,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.83085  SlogP: 2.62847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343705  Sterimol/B1: 3.22796  Sterimol/B2: 3.43957  Sterimol/B3: 4.63395
  Sterimol/B4: 6.14817  Sterimol/L: 23.262 
 
 Surface and Volume Properties
  Accessible surface: 719.749  Positive charged surface: 508.366  Negative charged surface: 211.383  Volume: 385.625
  Hydrophobic surface: 555.701  Hydrophilic surface: 164.048
 
 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.