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ENAMINE-ZINC04846654

 MMsINC code: MMs01557492
Type: Neutral
Formula: C22H31NO5
SMILES:   O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)NCc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H31NO5/c1-22(2,3)18-11-9-17(10-12-18)21(26)28-14-19(24)23-13-15-5-7-16(8-6-15)20(25)27-4/h5-8,17-18H,9-14H2,1-4H3,(H,23,24)/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.492 g/mol  logS: -6.23631  SlogP: 3.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311264  Sterimol/B1: 3.16938  Sterimol/B2: 3.32241  Sterimol/B3: 4.70234
  Sterimol/B4: 4.87199  Sterimol/L: 24.0738 
 
 Surface and Volume Properties
  Accessible surface: 717.556  Positive charged surface: 505.747  Negative charged surface: 211.808  Volume: 388
  Hydrophobic surface: 537.75  Hydrophilic surface: 179.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.