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PUBCHEM-ZINC04564661

 MMsINC code: MMs03134717
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CCN1C(=O)C2C(C3CCC2C=C3)C1=O
InChI:   InChI=1/C21H22N2O5/c24-17(22-10-12-1-6-15-16(9-12)28-11-27-15)7-8-23-20(25)18-13-2-3-14(5-4-13)19(18)21(23)26/h1-3,6,9,13-14,18-19H,4-5,7-8,10-11H2,(H,22,24)/t13-,14+,18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -2.83062  SlogP: 1.8852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648873  Sterimol/B1: 2.77705  Sterimol/B2: 4.13267  Sterimol/B3: 5.24713
  Sterimol/B4: 5.71338  Sterimol/L: 18.643 
 
 Surface and Volume Properties
  Accessible surface: 633.001  Positive charged surface: 439.491  Negative charged surface: 193.511  Volume: 348.625
  Hydrophobic surface: 440.978  Hydrophilic surface: 192.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.