MMsINC Database Search


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MMsINC code: MMs00102430

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C16H18N2O4/c1-10-5-6-17-14(7-10)18-16(19)11-8-12(20-2)15(22-4)13(9-11)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)=97.6212 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.03305	SlogP: 2.66812	Reactive groups: 0

Topological Properties
Globularity: 0.0165483	Sterimol/B1: 2.64983	Sterimol/B2: 2.76465	Sterimol/B3: 4.97349
Sterimol/B4: 6.47222	Sterimol/L: 16.6879

Surface and Volume Properties
Accessible surface: 563.545	Positive charged surface: 440.592	Negative charged surface: 122.953	Volume: 287.625
Hydrophobic surface: 490.322	Hydrophilic surface: 73.223

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.