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MMsINC code: MMs02865789

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O=C(CCC(NC(=O)C)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H19NO4/c1-13(21)20-17(19(23)24)11-12-18(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3,(H,20,21)(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2154 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.63608	SlogP: 1.5711	Reactive groups: 0

Topological Properties
Globularity: 0.0283009	Sterimol/B1: 2.1955	Sterimol/B2: 2.54108	Sterimol/B3: 3.52906
Sterimol/B4: 7.60563	Sterimol/L: 18.2263

Surface and Volume Properties
Accessible surface: 590.687	Positive charged surface: 315.858	Negative charged surface: 270	Volume: 314.25
Hydrophobic surface: 437.985	Hydrophilic surface: 152.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02865788
PUBCHEM-ZINC02048435