MMsINC Database Search


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MMsINC code: MMs01626400

Type: Ionized
Formula: C₁₅H₁₃N₂O₄-

SMILES:

O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C(=O)CC1

InChI:

InChI=1/C15H14N2O4/c18-13-5-6-14(19)17(13)12(15(20)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7428 kcal/mol

Physical Properties
Molecular Weight: 285.279 g/mol	logS: -2.33267	SlogP: -0.02213	Reactive groups: 0

Topological Properties
Globularity: 0.251009	Sterimol/B1: 3.05626	Sterimol/B2: 4.6167	Sterimol/B3: 4.93179
Sterimol/B4: 5.33166	Sterimol/L: 12.4709

Surface and Volume Properties
Accessible surface: 474.452	Positive charged surface: 249.47	Negative charged surface: 222.677	Volume: 258.25
Hydrophobic surface: 300.698	Hydrophilic surface: 173.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01626399
ENAMINE-ZINC05602446