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MMsINC code: MMs00751881

Type: Ionized
Formula: C₁₈H₁₆NO₆-

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)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8661 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -4.34227	SlogP: 1.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0545329	Sterimol/B1: 2.32564	Sterimol/B2: 4.41169	Sterimol/B3: 5.07611
Sterimol/B4: 5.63279	Sterimol/L: 19.1084

Surface and Volume Properties
Accessible surface: 599.83	Positive charged surface: 310.243	Negative charged surface: 289.588	Volume: 314
Hydrophobic surface: 425.775	Hydrophilic surface: 174.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00751880
CHEMBRIDGE-ZINC03004659