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CHEMBLOCK-ZINC04653322

 MMsINC code: MMs00567654
Type: Neutral
Formula: C24H31NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(OCC)=O
InChI:   InChI=1/C24H31NO4/c1-6-28-20-14-10-17(11-15-20)21(16-22(26)29-7-2)25-23(27)18-8-12-19(13-9-18)24(3,4)5/h8-15,21H,6-7,16H2,1-5H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -6.31338  SlogP: 4.9026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576899  Sterimol/B1: 2.2309  Sterimol/B2: 3.54418  Sterimol/B3: 4.21802
  Sterimol/B4: 12.6459  Sterimol/L: 17.9367 
 
 Surface and Volume Properties
  Accessible surface: 733.75  Positive charged surface: 488.774  Negative charged surface: 244.976  Volume: 408.125
  Hydrophobic surface: 574.794  Hydrophilic surface: 158.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.