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CHEMBLOCK-ZINC04581231

 MMsINC code: MMs00559605
Type: Ionized
Formula: C23H28NO6-
SMILES:   O(CC)c1cc(ccc1OCC)C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1
InChI:   InChI=1/C23H29NO6/c1-4-13-30-18-10-7-16(8-11-18)19(15-22(25)26)24-23(27)17-9-12-20(28-5-2)21(14-17)29-6-3/h7-12,14,19H,4-6,13,15H2,1-3H3,(H,24,27)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.478 g/mol  logS: -4.77166  SlogP: 2.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355195  Sterimol/B1: 2.94727  Sterimol/B2: 4.64309  Sterimol/B3: 4.98555
  Sterimol/B4: 9.05502  Sterimol/L: 20.9852 
 
 Surface and Volume Properties
  Accessible surface: 776.747  Positive charged surface: 514.069  Negative charged surface: 262.678  Volume: 410.5
  Hydrophobic surface: 575.557  Hydrophilic surface: 201.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00559604
CHEMBLOCK-ZINC04581231