MMsINC Database Search


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MMsINC code: MMs00071815

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H19NO4/c1-4-24-20(23)18-13(2)21(3)17-11-10-15(12-16(17)18)25-19(22)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5713 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.70518	SlogP: 4.24182	Reactive groups: 0

Topological Properties
Globularity: 0.0675708	Sterimol/B1: 2.51465	Sterimol/B2: 2.52904	Sterimol/B3: 4.91005
Sterimol/B4: 10.2892	Sterimol/L: 16.4028

Surface and Volume Properties
Accessible surface: 625.805	Positive charged surface: 376.584	Negative charged surface: 244.263	Volume: 326.375
Hydrophobic surface: 533.677	Hydrophilic surface: 92.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.