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AURORAFEINCHEMIE-ZINC04084910

 MMsINC code: MMs00467910
Type: Neutral
Formula: C21H19NO5
SMILES:   O1c2c(C=C(c3cc(ccc3)C(=O)NC(C(C)C)C(O)=O)C1=O)cccc2
InChI:   InChI=1/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.42121  SlogP: 2.9852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624109  Sterimol/B1: 2.3517  Sterimol/B2: 3.97844  Sterimol/B3: 5.68189
  Sterimol/B4: 5.98497  Sterimol/L: 18.8774 
 
 Surface and Volume Properties
  Accessible surface: 620.363  Positive charged surface: 346.917  Negative charged surface: 273.446  Volume: 340.75
  Hydrophobic surface: 416.657  Hydrophilic surface: 203.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00467911
AURORAFEINCHEMIE-ZINC04084910