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MMsINC code: MMs00088841

Type: Ionized
Formula: C₁₅H₁₃NO₅-2

SMILES:

O=C(Nc1ccccc1C(=O)[O-])C1CC=CCC1C(=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)/p-2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9044 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -2.00457	SlogP: -0.6791	Reactive groups: 0

Topological Properties
Globularity: 0.0696926	Sterimol/B1: 3.10247	Sterimol/B2: 4.14796	Sterimol/B3: 4.2395
Sterimol/B4: 5.45808	Sterimol/L: 14.1907

Surface and Volume Properties
Accessible surface: 485.166	Positive charged surface: 238.404	Negative charged surface: 246.762	Volume: 255.875
Hydrophobic surface: 283.339	Hydrophilic surface: 201.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs00088840
ASINEX-ZINC00191377