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MMsINC code: MMs00751882

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C(C(=O)Nc1ccc(OC(=O)C)cc1C(O)=O)C)c1ccccc1

InChI:

InChI=1/C18H17NO6/c1-11(24-13-6-4-3-5-7-13)17(21)19-16-9-8-14(25-12(2)20)10-15(16)18(22)23/h3-11H,1-2H3,(H,19,21)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.482 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.08182	SlogP: 2.7161	Reactive groups: 0

Topological Properties
Globularity: 0.0654827	Sterimol/B1: 2.1332	Sterimol/B2: 4.81333	Sterimol/B3: 5.10079
Sterimol/B4: 5.66376	Sterimol/L: 18.6539

Surface and Volume Properties
Accessible surface: 608.421	Positive charged surface: 343.316	Negative charged surface: 265.105	Volume: 311.75
Hydrophobic surface: 425.64	Hydrophilic surface: 182.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00751883
CHEMBRIDGE-ZINC03004660