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PUBCHEM-ZINC06468905

 MMsINC code: MMs03750495
Type: Neutral
Formula: C24H32N2O4
SMILES:   OC(C(NC(=O)CCCCC(=O)NC(C(O)c1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C24H32N2O4/c1-17(23(29)19-11-5-3-6-12-19)25-21(27)15-9-10-16-22(28)26-18(2)24(30)20-13-7-4-8-14-20/h3-8,11-14,17-18,23-24,29-30H,9-10,15-16H2,1-2H3,(H,25,27)(H,26,28)/t17-,18+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -3.8882  SlogP: 3.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359361  Sterimol/B1: 2.00248  Sterimol/B2: 3.77375  Sterimol/B3: 4.07031
  Sterimol/B4: 9.00117  Sterimol/L: 21.7638 
 
 Surface and Volume Properties
  Accessible surface: 754.348  Positive charged surface: 477.179  Negative charged surface: 277.169  Volume: 418.5
  Hydrophobic surface: 581.424  Hydrophilic surface: 172.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.