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MMsINC code: MMs00925702

Type: Tautomer
Formula: C₂₀H₁₉NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CCO)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C20H19NO5/c1-26-15-9-5-8-14(12-15)17-16(18(23)13-6-3-2-4-7-13)19(24)20(25)21(17)10-11-22/h2-9,12,16-17,22H,10-11H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.768 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.60878	SlogP: 1.7345	Reactive groups: 0

Topological Properties
Globularity: 0.206304	Sterimol/B1: 2.25557	Sterimol/B2: 3.12894	Sterimol/B3: 4.55995
Sterimol/B4: 9.20834	Sterimol/L: 12.9519

Surface and Volume Properties
Accessible surface: 543.659	Positive charged surface: 365.696	Negative charged surface: 177.963	Volume: 327.75
Hydrophobic surface: 399.288	Hydrophilic surface: 144.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00925701
CHEMDIV-ZINC04095382