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CHEMBLOCK-ZINC04581142

 MMsINC code: MMs00559520
Type: Ionized
Formula: C23H28NO4-
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)[O-]
InChI:   InChI=1/C23H29NO4/c1-15(2)28-19-12-8-16(9-13-19)20(14-21(25)26)24-22(27)17-6-10-18(11-7-17)23(3,4)5/h6-13,15,20H,14H2,1-5H3,(H,24,27)(H,25,26)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.48 g/mol  logS: -6.1615  SlogP: 3.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681694  Sterimol/B1: 2.11374  Sterimol/B2: 3.82019  Sterimol/B3: 4.34021
  Sterimol/B4: 10.1434  Sterimol/L: 18.9826 
 
 Surface and Volume Properties
  Accessible surface: 701.223  Positive charged surface: 428.383  Negative charged surface: 272.84  Volume: 393.75
  Hydrophobic surface: 495.964  Hydrophilic surface: 205.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00559519
CHEMBLOCK-ZINC04581142