MMsINC Database Search


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MMsINC code: MMs01942048

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1[nH]c2cc(OC)ccc2c1

InChI:

InChI=1/C18H18N2O4/c1-22-12-5-4-11-8-16(19-14(11)9-12)18(21)20-15-10-13(23-2)6-7-17(15)24-3/h4-10,19H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9504 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.94883	SlogP: 3.446	Reactive groups: 0

Topological Properties
Globularity: 0.0129746	Sterimol/B1: 2.35318	Sterimol/B2: 3.09549	Sterimol/B3: 5.33375
Sterimol/B4: 5.51561	Sterimol/L: 18.7757

Surface and Volume Properties
Accessible surface: 590.593	Positive charged surface: 419.855	Negative charged surface: 165.203	Volume: 307.5
Hydrophobic surface: 502.033	Hydrophilic surface: 88.56

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.