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PUBCHEM-ZINC01611967

MMsINC code: MMs02816197

Type: Neutral
Formula: C25H25NO4
SMILES:   O(C(=O)C(c1ccccc1)c1nc(ccc1)C(C(OCC)=O)c1ccccc1)CC
InChI:   InChI=1/C25H25NO4/c1-3-29-24(27)22(18-12-7-5-8-13-18)20-16-11-17-21(26-20)23(25(28)30-4-2)19-14-9-6-10-15-19/h5-17,22-23H,3-4H2,1-2H3/t22-,23+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -5.25832  SlogP: 4.4716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949648  Sterimol/B1: 2.66666  Sterimol/B2: 2.91401  Sterimol/B3: 5.56784
  Sterimol/B4: 8.22271  Sterimol/L: 18.3651 
 
 Surface and Volume Properties
  Accessible surface: 736.584  Positive charged surface: 473.07  Negative charged surface: 263.514  Volume: 398.375
  Hydrophobic surface: 637.393  Hydrophilic surface: 99.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.