MMsINC Database Search


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MMsINC code: MMs00104136

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1c(OC)c(OC)ccc1C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H18N2O4/c1-10-6-5-7-13(17-10)18-16(19)11-8-9-12(20-2)15(22-4)14(11)21-3/h5-9H,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.518 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.87252	SlogP: 2.66812	Reactive groups: 0

Topological Properties
Globularity: 0.0375395	Sterimol/B1: 3.06433	Sterimol/B2: 3.43402	Sterimol/B3: 3.54005
Sterimol/B4: 6.40871	Sterimol/L: 16.0581

Surface and Volume Properties
Accessible surface: 562.141	Positive charged surface: 428.671	Negative charged surface: 133.47	Volume: 290
Hydrophobic surface: 507.111	Hydrophilic surface: 55.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.