MMsINC Database Search


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MMsINC code: MMs00919981

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)NCCC

InChI:

InChI=1/C15H18N2O4/c1-4-7-16-15(18)11-9-13(21-17-11)10-5-6-12(19-2)14(8-10)20-3/h5-6,8-9H,4,7H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8334 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.3552	SlogP: 2.4986	Reactive groups: 0

Topological Properties
Globularity: 0.00829963	Sterimol/B1: 2.37544	Sterimol/B2: 2.37673	Sterimol/B3: 3.95174
Sterimol/B4: 5.55118	Sterimol/L: 19.271

Surface and Volume Properties
Accessible surface: 563.295	Positive charged surface: 402.545	Negative charged surface: 160.751	Volume: 279.5
Hydrophobic surface: 439.92	Hydrophilic surface: 123.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.