MMsINC Database Search


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MMsINC code: MMs02242224

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O=C1c2c(C(=O)C(C)=C1C)c(n(C)c2-c1ccccc1)C(OCC)=O

InChI:

InChI=1/C20H19NO4/c1-5-25-20(24)17-15-14(18(22)11(2)12(3)19(15)23)16(21(17)4)13-9-7-6-8-10-13/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2764 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.27753	SlogP: 3.9434	Reactive groups: 1

Topological Properties
Globularity: 0.041664	Sterimol/B1: 2.6944	Sterimol/B2: 3.12953	Sterimol/B3: 5.95597
Sterimol/B4: 7.88658	Sterimol/L: 14.8415

Surface and Volume Properties
Accessible surface: 577.934	Positive charged surface: 360.067	Negative charged surface: 217.867	Volume: 325.25
Hydrophobic surface: 462.915	Hydrophilic surface: 115.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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.