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ENAMINE-ZINC04588569

 MMsINC code: MMs01549813
Type: Neutral
Formula: C21H21NO5
SMILES:   O(C(=O)c1ccc(cc1)C(OC)=O)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H21NO5/c1-26-20(24)15-9-11-16(12-10-15)21(25)27-13-19(23)22-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.98967  SlogP: 2.91927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046088  Sterimol/B1: 2.71913  Sterimol/B2: 3.37986  Sterimol/B3: 4.74745
  Sterimol/B4: 6.27037  Sterimol/L: 19.6813 
 
 Surface and Volume Properties
  Accessible surface: 655.121  Positive charged surface: 429.119  Negative charged surface: 226.002  Volume: 347.375
  Hydrophobic surface: 536.808  Hydrophilic surface: 118.313
 
 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.