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CHEMDIV-ZINC04991806

 MMsINC code: MMs00977084
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1C2C=CC13C(C2C(=O)NCCc1ccccc1)C(=O)N(C3)CC(OCC)=O
InChI:   InChI=1/C21H24N2O5/c1-2-27-16(24)12-23-13-21-10-8-15(28-21)17(18(21)20(23)26)19(25)22-11-9-14-6-4-3-5-7-14/h3-8,10,15,17-18H,2,9,11-13H2,1H3,(H,22,25)/t15-,17+,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.00238  SlogP: 0.69037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754501  Sterimol/B1: 2.33582  Sterimol/B2: 3.81249  Sterimol/B3: 3.90403
  Sterimol/B4: 9.90375  Sterimol/L: 17.0105 
 
 Surface and Volume Properties
  Accessible surface: 656.204  Positive charged surface: 453.082  Negative charged surface: 203.121  Volume: 364.375
  Hydrophobic surface: 499.68  Hydrophilic surface: 156.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.