MMsINC Database Search


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MMsINC code: MMs00321914

Type: Neutral
Formula: C₂₂H₁₃NO₅

SMILES:

O1c2cc(OC(=O)C)c3c(c2Nc2c1cccc2)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C22H13NO5/c1-11(24)27-16-10-17-20(23-14-8-4-5-9-15(14)28-17)19-18(16)21(25)12-6-2-3-7-13(12)22(19)26/h2-10,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.751 kcal/mol

Physical Properties
Molecular Weight: 371.348 g/mol	logS: -6.40779	SlogP: 4.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0135237	Sterimol/B1: 2.34721	Sterimol/B2: 2.9319	Sterimol/B3: 2.94229
Sterimol/B4: 10.7808	Sterimol/L: 15.8923

Surface and Volume Properties
Accessible surface: 572.287	Positive charged surface: 322.21	Negative charged surface: 250.077	Volume: 324.625
Hydrophobic surface: 482.972	Hydrophilic surface: 89.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.