MMsINC Database Search


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MMsINC code: MMs00366970

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C18H18N2O4/c1-11(2)19-18(22)13-5-3-4-6-14(13)20-17(21)12-7-8-15-16(9-12)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6036 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.11052	SlogP: 2.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0387882	Sterimol/B1: 2.20797	Sterimol/B2: 2.55539	Sterimol/B3: 4.32977
Sterimol/B4: 9.21518	Sterimol/L: 16.72

Surface and Volume Properties
Accessible surface: 579.827	Positive charged surface: 363.299	Negative charged surface: 216.528	Volume: 304.375
Hydrophobic surface: 425.959	Hydrophilic surface: 153.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.