MMsINC Database Search


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MMsINC code: MMs00597900

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O1c2cc(OCC(=O)Nc3c4c(ccc3)cccc4)ccc2C=CC1=O

InChI:

InChI=1/C21H15NO4/c23-20(22-18-7-3-5-14-4-1-2-6-17(14)18)13-25-16-10-8-15-9-11-21(24)26-19(15)12-16/h1-12H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.945 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -6.69569	SlogP: 3.7895	Reactive groups: 0

Topological Properties
Globularity: 0.00808157	Sterimol/B1: 2.10355	Sterimol/B2: 3.16138	Sterimol/B3: 3.22346
Sterimol/B4: 6.69488	Sterimol/L: 19.5539

Surface and Volume Properties
Accessible surface: 595.128	Positive charged surface: 310.807	Negative charged surface: 273.964	Volume: 318.5
Hydrophobic surface: 486.499	Hydrophilic surface: 108.629

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.