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AURORAFEINCHEMIE-ZINC02103340

 MMsINC code: MMs00449992
Type: Ionized
Formula: C20H20NO6-
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(C(=O)[O-])C)C1=O
InChI:   InChI=1/C20H21NO6/c1-9-8-26-17-11(3)18-15(7-14(9)17)10(2)13(20(25)27-18)5-6-16(22)21-12(4)19(23)24/h7-8,12H,5-6H2,1-4H3,(H,21,22)(H,23,24)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.381 g/mol  logS: -5.39717  SlogP: 1.77694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467137  Sterimol/B1: 1.969  Sterimol/B2: 3.57684  Sterimol/B3: 4.43958
  Sterimol/B4: 8.32978  Sterimol/L: 18.8639 
 
 Surface and Volume Properties
  Accessible surface: 629.886  Positive charged surface: 360.543  Negative charged surface: 263.98  Volume: 341.75
  Hydrophobic surface: 431.317  Hydrophilic surface: 198.569
 
 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:


MMs00449991
AURORAFEINCHEMIE-ZINC02103340