MMsINC Database Search


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MMsINC code: MMs00302287

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

o1c2cc(NC(=O)CCC(=O)[O-])ccc2c2c1cccc2

InChI:

InChI=1/C16H13NO4/c18-15(7-8-16(19)20)17-10-5-6-12-11-3-1-2-4-13(11)21-14(12)9-10/h1-6,9H,7-8H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2309 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -4.89911	SlogP: 2.0546	Reactive groups: 0

Topological Properties
Globularity: 0.00498371	Sterimol/B1: 2.36892	Sterimol/B2: 2.38059	Sterimol/B3: 4.10997
Sterimol/B4: 4.6576	Sterimol/L: 17.963

Surface and Volume Properties
Accessible surface: 505.868	Positive charged surface: 265.688	Negative charged surface: 229.967	Volume: 256.875
Hydrophobic surface: 353.597	Hydrophilic surface: 152.271

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:

MMs00302286
ASINEX-ZINC04084510