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CHEMDIV-ZINC00969777

 MMsINC code: MMs00860656
Type: Neutral
Formula: C20H23NO5
SMILES:   O(C)c1ccc(cc1)CC(C(C(O)=O)C)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C20H23NO5/c1-13(20(23)24)18(12-14-4-8-16(25-2)9-5-14)19(22)21-15-6-10-17(26-3)11-7-15/h4-11,13,18H,12H2,1-3H3,(H,21,22)(H,23,24)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.35311  SlogP: 3.22187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450546  Sterimol/B1: 2.21577  Sterimol/B2: 3.60125  Sterimol/B3: 5.27937
  Sterimol/B4: 5.74622  Sterimol/L: 20.3999 
 
 Surface and Volume Properties
  Accessible surface: 613.716  Positive charged surface: 408.798  Negative charged surface: 204.918  Volume: 341
  Hydrophobic surface: 483.036  Hydrophilic surface: 130.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00860657
CHEMDIV-ZINC00969777