MMsINC Database Search


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MMsINC code: MMs01496755

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(C(=O)c1ccccc1)CC(=O)NC(=O)c1n(ccc1)C

InChI:

InChI=1/C15H14N2O4/c1-17-9-5-8-12(17)14(19)16-13(18)10-21-15(20)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0682 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.58454	SlogP: 1.4977	Reactive groups: 0

Topological Properties
Globularity: 0.00457065	Sterimol/B1: 2.22991	Sterimol/B2: 2.39259	Sterimol/B3: 2.47626
Sterimol/B4: 5.99877	Sterimol/L: 18.152

Surface and Volume Properties
Accessible surface: 538.202	Positive charged surface: 315.988	Negative charged surface: 222.214	Volume: 266.375
Hydrophobic surface: 400.221	Hydrophilic surface: 137.981

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.