MMsINC Database Search


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MMsINC code: MMs00634870

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(C)c1ccc(cc1C)CCCC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H21NO4/c1-13-12-14(6-11-17(13)24-2)4-3-5-18(21)20-16-9-7-15(8-10-16)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)=60.7483 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -4.25418	SlogP: 2.32849	Reactive groups: 0

Topological Properties
Globularity: 0.0512766	Sterimol/B1: 2.15728	Sterimol/B2: 3.3088	Sterimol/B3: 4.85225
Sterimol/B4: 6.23008	Sterimol/L: 21.0473

Surface and Volume Properties
Accessible surface: 620.889	Positive charged surface: 384.762	Negative charged surface: 236.127	Volume: 321.125
Hydrophobic surface: 484.222	Hydrophilic surface: 136.667

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

MMs00634869
CHEMBRIDGE-ZINC00617176