MMsINC Database Search


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MMsINC code: MMs00757502

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C20H17NO4/c1-13(22)25-18-11-7-14(12-19(18)24-2)6-9-16-10-8-15-4-3-5-17(23)20(15)21-16/h3-12,23H,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.415 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -4.41557	SlogP: 4.0447	Reactive groups: 0

Topological Properties
Globularity: 0.0119705	Sterimol/B1: 2.79408	Sterimol/B2: 3.26933	Sterimol/B3: 3.86721
Sterimol/B4: 6.28275	Sterimol/L: 19.1351

Surface and Volume Properties
Accessible surface: 615.234	Positive charged surface: 371.346	Negative charged surface: 238.604	Volume: 320.75
Hydrophobic surface: 504.636	Hydrophilic surface: 110.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.