MMsINC Database Search


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MMsINC code: MMs01413875

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O1c2cc(NC(=O)COC(=O)\C=C\c3ccc(OC)cc3)ccc2OC1

InChI:

InChI=1/C19H17NO6/c1-23-15-6-2-13(3-7-15)4-9-19(22)24-11-18(21)20-14-5-8-16-17(10-14)26-12-25-16/h2-10H,11-12H2,1H3,(H,20,21)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.695 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.27434	SlogP: 2.619	Reactive groups: 0

Topological Properties
Globularity: 0.00827007	Sterimol/B1: 1.969	Sterimol/B2: 2.69014	Sterimol/B3: 3.06234
Sterimol/B4: 7.03474	Sterimol/L: 22.1477

Surface and Volume Properties
Accessible surface: 639.658	Positive charged surface: 405.134	Negative charged surface: 234.524	Volume: 322.5
Hydrophobic surface: 480.469	Hydrophilic surface: 159.189

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.