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NCID-ZINC01661379

 MMsINC code: MMs02298506
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C(OCC)C(NC(=O)C(c1ccccc1)c1ccccc1)C(O)=O)CC
InChI:   InChI=1/C21H25NO5/c1-3-26-21(27-4-2)18(20(24)25)22-19(23)17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17-18,21H,3-4H2,1-2H3,(H,22,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.05121  SlogP: 2.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213484  Sterimol/B1: 3.00779  Sterimol/B2: 4.63913  Sterimol/B3: 6.02588
  Sterimol/B4: 7.17331  Sterimol/L: 16.4161 
 
 Surface and Volume Properties
  Accessible surface: 664.818  Positive charged surface: 426.086  Negative charged surface: 238.731  Volume: 365.25
  Hydrophobic surface: 515.958  Hydrophilic surface: 148.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02298507
NCID-ZINC01661379