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CHEMDIV-ZINC02940102

 MMsINC code: MMs00895150
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H22N2O5/c1-27-20(25)16-9-11-17(12-10-16)22-19(24)18-8-5-13-23(18)21(26)28-14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.43238  SlogP: 3.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539884  Sterimol/B1: 2.52335  Sterimol/B2: 3.58456  Sterimol/B3: 3.7514
  Sterimol/B4: 8.68252  Sterimol/L: 20.3379 
 
 Surface and Volume Properties
  Accessible surface: 690.802  Positive charged surface: 462.441  Negative charged surface: 228.361  Volume: 363.5
  Hydrophobic surface: 588.888  Hydrophilic surface: 101.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.