MMsINC Database Search


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

MMsINC code: MMs03544950

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(c1cc(ccc1)C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13NO4/c17-14(18)10-16-15(19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,16,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2754 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.57001	SlogP: 0.9586	Reactive groups: 0

Topological Properties
Globularity: 0.0899096	Sterimol/B1: 2.39082	Sterimol/B2: 3.34418	Sterimol/B3: 4.13285
Sterimol/B4: 7.31803	Sterimol/L: 14.9382

Surface and Volume Properties
Accessible surface: 505.131	Positive charged surface: 265.27	Negative charged surface: 239.86	Volume: 252.125
Hydrophobic surface: 368.101	Hydrophilic surface: 137.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03544949
PUBCHEM-ZINC06116065