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PUBCHEM-ZINC04893786

 MMsINC code: MMs03182177
Type: Neutral
Formula: C21H19NO5
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)Nc1cc(ccc1OC)-c1ccccc1
InChI:   InChI=1/C21H19NO5/c1-26-15-8-7-13(12-5-3-2-4-6-12)11-14(15)22-20(23)18-16-9-10-17(27-16)19(18)21(24)25/h2-11,16-19H,1H3,(H,22,23)(H,24,25)/t16-,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -4.51867  SlogP: 2.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759303  Sterimol/B1: 2.23031  Sterimol/B2: 3.2729  Sterimol/B3: 4.6431
  Sterimol/B4: 10.5106  Sterimol/L: 16.4223 
 
 Surface and Volume Properties
  Accessible surface: 603.916  Positive charged surface: 369.827  Negative charged surface: 223.271  Volume: 336.75
  Hydrophobic surface: 444.987  Hydrophilic surface: 158.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03182178
PUBCHEM-ZINC04893786