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ENAMINE-ZINC04588568

 MMsINC code: MMs01549812
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6398 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: 0.046023  Sterimol/B1: 2.72203  Sterimol/B2: 3.37918  Sterimol/B3: 4.7423
  Sterimol/B4: 6.27434  Sterimol/L: 19.6803 
 
 Surface and Volume Properties
  Accessible surface: 660.84  Positive charged surface: 430.104  Negative charged surface: 230.736  Volume: 347.5
  Hydrophobic surface: 543.304  Hydrophilic surface: 117.536
 
 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.