MMsINC Database Search


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

MMsINC code: MMs02335703

Type: Ionized
Formula: C₁₈H₁₂NO₄-

SMILES:

O(C(=O)c1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccccc1)C

InChI:

InChI=1/C18H13NO4/c1-23-18(22)13-9-5-8-12-14(17(20)21)10-15(19-16(12)13)11-6-3-2-4-7-11/h2-10H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3261 kcal/mol

Physical Properties
Molecular Weight: 306.297 g/mol	logS: -4.98018	SlogP: 2.0519	Reactive groups: 0

Topological Properties
Globularity: 0.0535107	Sterimol/B1: 2.27408	Sterimol/B2: 2.43944	Sterimol/B3: 3.90081
Sterimol/B4: 10.3892	Sterimol/L: 14.2889

Surface and Volume Properties
Accessible surface: 524.723	Positive charged surface: 271.674	Negative charged surface: 243.594	Volume: 283.125
Hydrophobic surface: 390.823	Hydrophilic surface: 133.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02335702
NCID-ZINC01707478