MMsINC Database Search


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MMsINC code: MMs00885544

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

O=C1N(c2ccccc2C(OC)=O)C(=O)c2c(-c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.179 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -6.5667	SlogP: 3.9408	Reactive groups: 0

Topological Properties
Globularity: 0.309659	Sterimol/B1: 2.20224	Sterimol/B2: 6.03718	Sterimol/B3: 6.14552
Sterimol/B4: 8.89005	Sterimol/L: 13.5553

Surface and Volume Properties
Accessible surface: 571.95	Positive charged surface: 327.231	Negative charged surface: 235.653	Volume: 327.875
Hydrophobic surface: 517.564	Hydrophilic surface: 54.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.