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AURORAFEINCHEMIE-ZINC02101598

 MMsINC code: MMs00449917
Type: Ionized
Formula: C21H18NO6-
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CC(=O)NC(Cc2ccccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C21H19NO6/c1-12-15-8-7-14(23)10-18(15)28-21(27)16(12)11-19(24)22-17(20(25)26)9-13-5-3-2-4-6-13/h2-8,10,17,23H,9,11H2,1H3,(H,22,24)(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.376 g/mol  logS: -4.88919  SlogP: 0.95217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924325  Sterimol/B1: 3.50985  Sterimol/B2: 3.68162  Sterimol/B3: 4.2739
  Sterimol/B4: 7.98024  Sterimol/L: 15.6203 
 
 Surface and Volume Properties
  Accessible surface: 617.199  Positive charged surface: 337.555  Negative charged surface: 279.644  Volume: 348
  Hydrophobic surface: 413.779  Hydrophilic surface: 203.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00449916
AURORAFEINCHEMIE-ZINC02101598