MMsINC Database Search


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MMsINC code: MMs01429833

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C17H15NO6/c1-10(19)11-3-2-4-12(7-11)18-16(22)9-24-17(23)14-6-5-13(20)8-15(14)21/h2-8,20-21H,9H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3624 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.35141	SlogP: 2.0959	Reactive groups: 0

Topological Properties
Globularity: 0.0198857	Sterimol/B1: 2.42808	Sterimol/B2: 2.50539	Sterimol/B3: 3.37221
Sterimol/B4: 7.12576	Sterimol/L: 17.2642

Surface and Volume Properties
Accessible surface: 585.317	Positive charged surface: 347.475	Negative charged surface: 237.842	Volume: 295.875
Hydrophobic surface: 370.825	Hydrophilic surface: 214.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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.