MMsINC Database Search


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MMsINC code: MMs03541258

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

Oc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5629 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.72859	SlogP: 1.4076	Reactive groups: 0

Topological Properties
Globularity: 0.00708862	Sterimol/B1: 2.54023	Sterimol/B2: 2.58581	Sterimol/B3: 3.59508
Sterimol/B4: 5.54938	Sterimol/L: 17.3277

Surface and Volume Properties
Accessible surface: 509.652	Positive charged surface: 245.293	Negative charged surface: 264.36	Volume: 262.375
Hydrophobic surface: 349.067	Hydrophilic surface: 160.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03541257
PUBCHEM-ZINC06095202