MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02891125

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])C1(CCCC1)c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-17(22)14-7-6-10-16(13-14)20-18(23)19(11-4-5-12-19)15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(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)=68.9865 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.97813	SlogP: 2.5006	Reactive groups: 0

Topological Properties
Globularity: 0.172629	Sterimol/B1: 2.5366	Sterimol/B2: 3.39209	Sterimol/B3: 4.67585
Sterimol/B4: 8.50655	Sterimol/L: 13.9091

Surface and Volume Properties
Accessible surface: 553.163	Positive charged surface: 299.896	Negative charged surface: 253.267	Volume: 304
Hydrophobic surface: 444.708	Hydrophilic surface: 108.455

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:

MMs02891124
PUBCHEM-ZINC02512600