MMsINC Database Search


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MMsINC code: MMs02261546

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(CCCOc1ccccc1)c1cc(C(=O)[O-])c(N)cc1

InChI:

InChI=1/C16H17NO4/c17-15-8-7-13(11-14(15)16(18)19)21-10-4-9-20-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10,17H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6976 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.43248	SlogP: 1.4802	Reactive groups: 0

Topological Properties
Globularity: 0.00541417	Sterimol/B1: 2.38077	Sterimol/B2: 2.3886	Sterimol/B3: 3.67256
Sterimol/B4: 5.19049	Sterimol/L: 18.9949

Surface and Volume Properties
Accessible surface: 551.431	Positive charged surface: 326.145	Negative charged surface: 225.286	Volume: 276.125
Hydrophobic surface: 412.923	Hydrophilic surface: 138.508

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:

MMs02261545
NCID-ZINC01610706