MMsINC Database Search


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MMsINC code: MMs03192596

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

Oc1c2c(ccc1C(=O)Nc1ccccc1C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C22H15NO4/c1-12-6-2-5-9-17(12)23-22(27)16-11-10-15-18(21(16)26)20(25)14-8-4-3-7-13(14)19(15)24/h2-11,26H,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.018 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -5.65351	SlogP: 3.72832	Reactive groups: 0

Topological Properties
Globularity: 0.00876961	Sterimol/B1: 2.18088	Sterimol/B2: 2.41286	Sterimol/B3: 3.19475
Sterimol/B4: 6.59378	Sterimol/L: 18.7869

Surface and Volume Properties
Accessible surface: 588.765	Positive charged surface: 323.634	Negative charged surface: 265.13	Volume: 327.5
Hydrophobic surface: 463.715	Hydrophilic surface: 125.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.