MMsINC Database Search


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

MMsINC code: MMs00088842

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H15NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8375 kcal/mol

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

Topological Properties
Globularity: 0.0323911	Sterimol/B1: 2.58684	Sterimol/B2: 3.19791	Sterimol/B3: 3.86552
Sterimol/B4: 6.43974	Sterimol/L: 13.6406

Surface and Volume Properties
Accessible surface: 486.342	Positive charged surface: 302.605	Negative charged surface: 183.737	Volume: 258.125
Hydrophobic surface: 280.056	Hydrophilic surface: 206.286

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

MMs00088843
ASINEX-ZINC00191379