MMsINC Database Search


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

MMsINC code: MMs02307066

Type: Ionized
Formula: C₁₄H₇NO₄-2

SMILES:

O=C([O-])c1c2[nH]c3c(c2ccc1)cccc3C(=O)[O-]

InChI:

InChI=1/C14H9NO4/c16-13(17)9-5-1-3-7-8-4-2-6-10(14(18)19)12(8)15-11(7)9/h1-6,15H,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3596 kcal/mol

Physical Properties
Molecular Weight: 253.213 g/mol	logS: -3.98116	SlogP: 0.0481	Reactive groups: 0

Topological Properties
Globularity: 6.87826e-09	Sterimol/B1: 2.097	Sterimol/B2: 2.09784	Sterimol/B3: 2.86693
Sterimol/B4: 6.53267	Sterimol/L: 12.0317

Surface and Volume Properties
Accessible surface: 421.611	Positive charged surface: 158.908	Negative charged surface: 251.054	Volume: 221.5
Hydrophobic surface: 254.377	Hydrophilic surface: 167.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02307065
NCID-ZINC01671065