MMsINC Database Search


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MMsINC code: MMs00920428

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

o1nc(cc1CCC)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H16N2O4/c1-3-6-10-9-13(17-21-10)14(18)16-12-8-5-4-7-11(12)15(19)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9474 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.56625	SlogP: 2.66597	Reactive groups: 0

Topological Properties
Globularity: 0.0282017	Sterimol/B1: 2.40463	Sterimol/B2: 3.81427	Sterimol/B3: 5.18881
Sterimol/B4: 5.85717	Sterimol/L: 16.2345

Surface and Volume Properties
Accessible surface: 544	Positive charged surface: 358.544	Negative charged surface: 185.456	Volume: 268.75
Hydrophobic surface: 427.01	Hydrophilic surface: 116.99

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.