MMsINC Database Search


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MMsINC code: MMs01483980

Type: Neutral
Formula: C₁₉H₁₇NO₈

SMILES:

Oc1ccccc1C(OCC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)=O

InChI:

InChI=1/C19H17NO8/c1-26-17(23)11-7-12(18(24)27-2)9-13(8-11)20-16(22)10-28-19(25)14-5-3-4-6-15(14)21/h3-9,21H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.056 kcal/mol

Physical Properties
Molecular Weight: 387.344 g/mol	logS: -4.16455	SlogP: 1.7609	Reactive groups: 0

Topological Properties
Globularity: 0.0245952	Sterimol/B1: 1.969	Sterimol/B2: 2.70421	Sterimol/B3: 3.79686
Sterimol/B4: 9.41905	Sterimol/L: 20.2862

Surface and Volume Properties
Accessible surface: 673.461	Positive charged surface: 452.19	Negative charged surface: 221.271	Volume: 340.75
Hydrophobic surface: 468.625	Hydrophilic surface: 204.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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.