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PUBCHEM-ZINC06232848

 MMsINC code: MMs03626432
Type: Neutral
Formula: C23H24N2O4
SMILES:   O(C)c1cc(ccc1OC)C(N1CCCC1C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O4/c1-28-20-12-10-16(14-21(20)29-2)22(25-13-5-8-19(25)23(26)27)18-11-9-15-6-3-4-7-17(15)24-18/h3-4,6-7,9-12,14,19,22H,5,8,13H2,1-2H3,(H,26,27)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.41467  SlogP: 3.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320915  Sterimol/B1: 2.08418  Sterimol/B2: 2.72676  Sterimol/B3: 7.48092
  Sterimol/B4: 8.71347  Sterimol/L: 14.7671 
 
 Surface and Volume Properties
  Accessible surface: 644.163  Positive charged surface: 463.088  Negative charged surface: 177.671  Volume: 375
  Hydrophobic surface: 564.372  Hydrophilic surface: 79.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.