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ENAMINE-ZINC05114494

 MMsINC code: MMs01588039
Type: Neutral
Formula: C21H23NO4
SMILES:   O(C)c1ccc(cc1)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C21H23NO4/c1-14(26-21(24)16-10-12-17(25-2)13-11-16)20(23)22-19-9-5-7-15-6-3-4-8-18(15)19/h3-4,6,8,10-14,19H,5,7,9H2,1-2H3,(H,22,23)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.98553  SlogP: 3.52977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066319  Sterimol/B1: 2.0992  Sterimol/B2: 3.29074  Sterimol/B3: 6.30926
  Sterimol/B4: 6.35177  Sterimol/L: 18.5644 
 
 Surface and Volume Properties
  Accessible surface: 633.596  Positive charged surface: 411.533  Negative charged surface: 222.063  Volume: 347
  Hydrophobic surface: 538.896  Hydrophilic surface: 94.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.