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MMsINC code: MMs03323501

Type: Ionized
Formula: C₁₆H₁₁NO₅-2

SMILES:

O=C(NCc1ccccc1)c1ccc(cc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C16H13NO5/c18-14(17-9-10-4-2-1-3-5-10)12-7-6-11(15(19)20)8-13(12)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7324 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -3.75861	SlogP: -0.39	Reactive groups: 0

Topological Properties
Globularity: 0.117645	Sterimol/B1: 3.06465	Sterimol/B2: 3.20773	Sterimol/B3: 5.14318
Sterimol/B4: 6.19996	Sterimol/L: 14.9954

Surface and Volume Properties
Accessible surface: 513.936	Positive charged surface: 231.073	Negative charged surface: 282.863	Volume: 262.75
Hydrophobic surface: 319.685	Hydrophilic surface: 194.251

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

MMs03323500
PUBCHEM-ZINC05610683