MMsINC Database Search


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MMsINC code: MMs00772427

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(c1cc(cc(c1)C)C)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C19H21NO4/c1-13-10-14(2)12-17(11-13)24-16-8-6-15(7-9-16)20-18(21)4-3-5-19(22)23/h6-12H,3-5H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.254 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -4.53942	SlogP: 2.95444	Reactive groups: 0

Topological Properties
Globularity: 0.0620369	Sterimol/B1: 2.35328	Sterimol/B2: 4.36484	Sterimol/B3: 4.87784
Sterimol/B4: 6.0471	Sterimol/L: 20.5427

Surface and Volume Properties
Accessible surface: 622.937	Positive charged surface: 375.54	Negative charged surface: 247.396	Volume: 321.875
Hydrophobic surface: 479.574	Hydrophilic surface: 143.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00772426
CHEMBRIDGE-ZINC04593178