MMsINC Database Search


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MMsINC code: MMs01078215

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H15NO4/c24-20(14-23-21(25)18-8-4-5-9-19(18)22(23)26)27-17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0623 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -6.50161	SlogP: 3.5552	Reactive groups: 0

Topological Properties
Globularity: 0.0679256	Sterimol/B1: 3.01263	Sterimol/B2: 3.45845	Sterimol/B3: 4.82859
Sterimol/B4: 5.93637	Sterimol/L: 18.744

Surface and Volume Properties
Accessible surface: 620.832	Positive charged surface: 306.112	Negative charged surface: 302.422	Volume: 333.625
Hydrophobic surface: 508.82	Hydrophilic surface: 112.012

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.