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MMsINC code: MMs03570417

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC1CC(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-12-8-11(13(17)18)9-6-4-5-7-10(9)12/h4-7,11-12H,8H2,1-3H3,(H,16,19)(H,17,18)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8907 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.10595	SlogP: 1.5851	Reactive groups: 0

Topological Properties
Globularity: 0.103493	Sterimol/B1: 2.70747	Sterimol/B2: 4.03664	Sterimol/B3: 4.77563
Sterimol/B4: 6.06859	Sterimol/L: 13.7508

Surface and Volume Properties
Accessible surface: 517.834	Positive charged surface: 311.46	Negative charged surface: 206.373	Volume: 266.875
Hydrophobic surface: 350.247	Hydrophilic surface: 167.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03570416
PUBCHEM-ZINC06159297