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MMsINC code: MMs01430064

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C18H17NO7/c1-2-25-17(23)12-5-3-4-6-14(12)19-16(22)10-26-18(24)13-8-7-11(20)9-15(13)21/h3-9,20-21H,2,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.477 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -3.74808	SlogP: 2.07	Reactive groups: 0

Topological Properties
Globularity: 0.0322789	Sterimol/B1: 2.47211	Sterimol/B2: 2.54775	Sterimol/B3: 4.30645
Sterimol/B4: 8.53878	Sterimol/L: 19.3668

Surface and Volume Properties
Accessible surface: 635.359	Positive charged surface: 404.881	Negative charged surface: 230.477	Volume: 321.625
Hydrophobic surface: 422.039	Hydrophilic surface: 213.32

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.