MMsINC Database Search


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

MMsINC code: MMs00846758

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H15NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7915 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -1.48367	SlogP: 1.9903	Reactive groups: 0

Topological Properties
Globularity: 0.192233	Sterimol/B1: 2.74313	Sterimol/B2: 3.6303	Sterimol/B3: 5.54131
Sterimol/B4: 6.25933	Sterimol/L: 12.3873

Surface and Volume Properties
Accessible surface: 490.768	Positive charged surface: 302.926	Negative charged surface: 187.842	Volume: 260.125
Hydrophobic surface: 273.172	Hydrophilic surface: 217.596

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs00846759
CHEMDIV-ZINC00256506