MMsINC Database Search


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MMsINC code: MMs00853840

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O1CCC(CC1)(C(=O)Nc1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H19NO4/c21-17(22)14-6-8-16(9-7-14)20-18(23)19(10-12-24-13-11-19)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,20,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9097 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.09033	SlogP: 1.737	Reactive groups: 0

Topological Properties
Globularity: 0.160603	Sterimol/B1: 2.45706	Sterimol/B2: 3.58786	Sterimol/B3: 4.41335
Sterimol/B4: 8.58018	Sterimol/L: 14.4355

Surface and Volume Properties
Accessible surface: 548.805	Positive charged surface: 313.91	Negative charged surface: 234.894	Volume: 310
Hydrophobic surface: 432.086	Hydrophilic surface: 116.719

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:

MMs00853839
CHEMDIV-ZINC00477312