MMsINC Database Search


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MMsINC code: MMs00834006

Type: Ionized
Formula: C₁₆H₁₁NO₅-2

SMILES:

O=C(NCc1ccc(cc1)C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13NO5/c18-14(12-3-1-2-4-13(12)16(21)22)17-9-10-5-7-11(8-6-10)15(19)20/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)=51.4495 kcal/mol

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

Topological Properties
Globularity: 0.108951	Sterimol/B1: 2.56738	Sterimol/B2: 3.87172	Sterimol/B3: 4.20202
Sterimol/B4: 6.69305	Sterimol/L: 14.7527

Surface and Volume Properties
Accessible surface: 514.94	Positive charged surface: 227.463	Negative charged surface: 287.478	Volume: 266.625
Hydrophobic surface: 306.172	Hydrophilic surface: 208.768

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:

MMs00834005
CHEMDIV-ZINC00123847