MMsINC Database Search


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MMsINC code: MMs02306057

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O1c2c(cccc2)C(NC(=O)CCCCC(=O)[O-])c2c1cccc2

InChI:

InChI=1/C19H19NO4/c21-17(11-5-6-12-18(22)23)20-19-13-7-1-3-9-15(13)24-16-10-4-2-8-14(16)19/h1-4,7-10,19H,5-6,11-12H2,(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)=37.5196 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.27153	SlogP: 2.4037	Reactive groups: 0

Topological Properties
Globularity: 0.0574292	Sterimol/B1: 2.51303	Sterimol/B2: 3.27876	Sterimol/B3: 4.19339
Sterimol/B4: 9.83389	Sterimol/L: 16.9965

Surface and Volume Properties
Accessible surface: 587.185	Positive charged surface: 336.882	Negative charged surface: 250.304	Volume: 312.875
Hydrophobic surface: 455.104	Hydrophilic surface: 132.081

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:

MMs02306056
NCID-ZINC01669937