MMsINC Database Search


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MMsINC code: MMs00238975

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

o1c2cc(n(c2cc1)CC(=O)Nc1ccc(OC)cc1)C(OCC)=O

InChI:

InChI=1/C18H18N2O5/c1-3-24-18(22)15-10-16-14(8-9-25-16)20(15)11-17(21)19-12-4-6-13(23-2)7-5-12/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5141 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.04491	SlogP: 3.3247	Reactive groups: 0

Topological Properties
Globularity: 0.161206	Sterimol/B1: 2.5299	Sterimol/B2: 3.59032	Sterimol/B3: 4.72834
Sterimol/B4: 10.2561	Sterimol/L: 15.1128

Surface and Volume Properties
Accessible surface: 592.845	Positive charged surface: 377.601	Negative charged surface: 215.244	Volume: 318
Hydrophobic surface: 475.988	Hydrophilic surface: 116.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.