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MMsINC code: MMs00807147

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1C(=O)[O-])C

InChI:

InChI=1/C17H17NO5/c1-10-4-6-13(12(8-10)17(20)21)18-16(19)11-5-7-14(22-2)15(9-11)23-3/h4-9H,1-3H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1485 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -4.1594	SlogP: 1.62802	Reactive groups: 0

Topological Properties
Globularity: 0.0150368	Sterimol/B1: 2.57938	Sterimol/B2: 2.88786	Sterimol/B3: 4.71369
Sterimol/B4: 5.56245	Sterimol/L: 17.0195

Surface and Volume Properties
Accessible surface: 561.048	Positive charged surface: 362.341	Negative charged surface: 198.707	Volume: 293.75
Hydrophobic surface: 439.826	Hydrophilic surface: 121.222

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

MMs00807146
CHEMBRIDGE-ZINC04869352