MMsINC Database Search


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MMsINC code: MMs03303569

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NCC(CC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C19H21NO4/c1-14-7-9-16(10-8-14)17(11-18(21)22)12-20-19(23)24-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8856 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.92389	SlogP: 2.41142	Reactive groups: 0

Topological Properties
Globularity: 0.0559155	Sterimol/B1: 2.70332	Sterimol/B2: 3.50907	Sterimol/B3: 3.67295
Sterimol/B4: 6.94868	Sterimol/L: 19.3145

Surface and Volume Properties
Accessible surface: 627	Positive charged surface: 354.464	Negative charged surface: 272.536	Volume: 323.625
Hydrophobic surface: 477.663	Hydrophilic surface: 149.337

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

MMs03303568
PUBCHEM-ZINC05546213