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CHEMBLOCK-ZINC04689792

 MMsINC code: MMs00569581
Type: Neutral
Formula: C23H27NO5
SMILES:   O(C1CCCC1)c1ccc(cc1)C(NC(=O)C(Oc1ccccc1)C)CC(O)=O
InChI:   InChI=1/C23H27NO5/c1-16(28-18-7-3-2-4-8-18)23(27)24-21(15-22(25)26)17-11-13-20(14-12-17)29-19-9-5-6-10-19/h2-4,7-8,11-14,16,19,21H,5-6,9-10,15H2,1H3,(H,24,27)(H,25,26)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -4.587  SlogP: 4.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545443  Sterimol/B1: 2.61686  Sterimol/B2: 3.54396  Sterimol/B3: 5.22022
  Sterimol/B4: 8.44207  Sterimol/L: 20.3176 
 
 Surface and Volume Properties
  Accessible surface: 706.683  Positive charged surface: 446.447  Negative charged surface: 260.236  Volume: 392
  Hydrophobic surface: 556.742  Hydrophilic surface: 149.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00569582
CHEMBLOCK-ZINC04689792