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CHEMBLOCK-ZINC06668304

 MMsINC code: MMs00582537
Type: Ionized
Formula: C19H23N2O5-
SMILES:   O(C(=O)N1CCCc2cc(NC(=O)C3CCCCC3C(=O)[O-])ccc12)C
InChI:   InChI=1/C19H24N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h8-9,11,14-15H,2-7,10H2,1H3,(H,20,22)(H,23,24)/p-1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -3.4976  SlogP: 1.70037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261776  Sterimol/B1: 2.12288  Sterimol/B2: 3.0021  Sterimol/B3: 3.68576
  Sterimol/B4: 6.85377  Sterimol/L: 18.9727 
 
 Surface and Volume Properties
  Accessible surface: 609.399  Positive charged surface: 441.393  Negative charged surface: 168.005  Volume: 335.875
  Hydrophobic surface: 485.259  Hydrophilic surface: 124.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00582536
CHEMBLOCK-ZINC06668304