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PUBCHEM-ZINC06232846

 MMsINC code: MMs03626430
Type: Neutral
Formula: C24H25NO4
SMILES:   O(C)c1cc(ccc1OC)C(N1CCCC1C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H25NO4/c1-28-21-12-11-19(15-22(21)29-2)23(25-13-5-8-20(25)24(26)27)18-10-9-16-6-3-4-7-17(16)14-18/h3-4,6-7,9-12,14-15,20,23H,5,8,13H2,1-2H3,(H,26,27)/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -5.55109  SlogP: 4.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27783  Sterimol/B1: 2.04364  Sterimol/B2: 2.2125  Sterimol/B3: 7.5276
  Sterimol/B4: 9.48365  Sterimol/L: 14.9505 
 
 Surface and Volume Properties
  Accessible surface: 646.93  Positive charged surface: 459.757  Negative charged surface: 177.481  Volume: 378.625
  Hydrophobic surface: 566.386  Hydrophilic surface: 80.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.