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BACHEM-ZINC04899520

 MMsINC code: MMs00484981
Type: Ionized
Formula: C20H18NO5-
SMILES:   OC1CC(N(C1)C(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C20H19NO5/c22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,22H,9-11H2,(H,23,24)/p-1/t12-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -4.39101  SlogP: 1.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839867  Sterimol/B1: 3.51011  Sterimol/B2: 4.11159  Sterimol/B3: 4.88525
  Sterimol/B4: 7.82001  Sterimol/L: 15.8834 
 
 Surface and Volume Properties
  Accessible surface: 593.421  Positive charged surface: 328.657  Negative charged surface: 254.665  Volume: 327.125
  Hydrophobic surface: 432.871  Hydrophilic surface: 160.55
 
 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:


MMs00484980
BACHEM-ZINC04899520