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PUBCHEM-ZINC06158499

 MMsINC code: MMs03569575
Type: Neutral
Formula: C23H27NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CC(CC=C)C(O)=O)CO
InChI:   InChI=1/C23H27NO5/c1-2-6-19(23(27)28)14-22(26)24-20(15-25)13-17-9-11-21(12-10-17)29-16-18-7-4-3-5-8-18/h2-5,7-12,19-20,25H,1,6,13-16H2,(H,24,26)(H,27,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -3.84751  SlogP: 3.21857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500464  Sterimol/B1: 2.27511  Sterimol/B2: 3.36835  Sterimol/B3: 3.74446
  Sterimol/B4: 10.7768  Sterimol/L: 18.426 
 
 Surface and Volume Properties
  Accessible surface: 720.495  Positive charged surface: 468.615  Negative charged surface: 251.88  Volume: 392.625
  Hydrophobic surface: 536.082  Hydrophilic surface: 184.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03569576
PUBCHEM-ZINC06158499