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MMsINC code: MMs00840560

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccc(OC(=O)C)cc1C(O)=O

InChI:

InChI=1/C18H17NO6/c1-11(20)25-13-7-8-15(14(10-13)18(22)23)19-17(21)9-12-5-3-4-6-16(12)24-2/h3-8,10H,9H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4722 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.78964	SlogP: 2.49987	Reactive groups: 0

Topological Properties
Globularity: 0.0839015	Sterimol/B1: 3.28034	Sterimol/B2: 3.46454	Sterimol/B3: 4.82384
Sterimol/B4: 7.52752	Sterimol/L: 16.9618

Surface and Volume Properties
Accessible surface: 607.093	Positive charged surface: 388.739	Negative charged surface: 218.354	Volume: 314.5
Hydrophobic surface: 450.01	Hydrophilic surface: 157.083

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

MMs00840561
CHEMDIV-ZINC00211680