MMsINC Database Search


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MMsINC code: MMs01553750

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3ccc(cc3C)C)cc2OC1

InChI:

InChI=1/C20H19NO6/c1-11-4-5-14(12(2)6-11)20(24)25-9-19(23)21-16-8-18-17(26-10-27-18)7-15(16)13(3)22/h4-8H,9-10H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.849 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.97825	SlogP: 3.03024	Reactive groups: 0

Topological Properties
Globularity: 0.0254342	Sterimol/B1: 2.9148	Sterimol/B2: 3.74697	Sterimol/B3: 3.78108
Sterimol/B4: 6.97735	Sterimol/L: 18.1082

Surface and Volume Properties
Accessible surface: 638.562	Positive charged surface: 402.883	Negative charged surface: 235.678	Volume: 338.5
Hydrophobic surface: 488.101	Hydrophilic surface: 150.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.