MMsINC Database Search


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MMsINC code: MMs00079136

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C17H15NO4/c19-15(10-11-16(20)21)18-14-8-6-13(7-9-14)17(22)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.056 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.41946	SlogP: 2.7209	Reactive groups: 0

Topological Properties
Globularity: 0.0193323	Sterimol/B1: 2.57981	Sterimol/B2: 2.99164	Sterimol/B3: 3.19819
Sterimol/B4: 5.42002	Sterimol/L: 18.9782

Surface and Volume Properties
Accessible surface: 539.211	Positive charged surface: 308.889	Negative charged surface: 230.322	Volume: 278.75
Hydrophobic surface: 363.717	Hydrophilic surface: 175.494

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00079137
ASINEX-ZINC00125169