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MMsINC code: MMs02547077

Type: Ionized
Formula: C₁₇H₁₈NO₄-

SMILES:

O(C(C)(C)C)C(=O)n1cccc1-c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C17H19NO4/c1-17(2,3)22-16(21)18-10-6-9-14(18)13-8-5-4-7-12(13)11-15(19)20/h4-10H,11H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2409 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -3.85437	SlogP: 2.23067	Reactive groups: 0

Topological Properties
Globularity: 0.258217	Sterimol/B1: 2.61019	Sterimol/B2: 3.92554	Sterimol/B3: 5.38411
Sterimol/B4: 7.72606	Sterimol/L: 12.8549

Surface and Volume Properties
Accessible surface: 517.598	Positive charged surface: 303.904	Negative charged surface: 213.694	Volume: 294.625
Hydrophobic surface: 390.09	Hydrophilic surface: 127.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02547076
OAKWOOD-ZINC02581094