MMsINC Database Search


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MMsINC code: MMs01080323

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

o1cccc1\C=C\C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C14H11NO5/c16-9-3-5-12(11(8-9)14(18)19)15-13(17)6-4-10-2-1-7-20-10/h1-8,16H,(H,15,17)(H,18,19)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4144 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -3.21971	SlogP: 2.3353	Reactive groups: 0

Topological Properties
Globularity: 0.010858	Sterimol/B1: 2.38109	Sterimol/B2: 2.62013	Sterimol/B3: 4.33864
Sterimol/B4: 5.46161	Sterimol/L: 16.5172

Surface and Volume Properties
Accessible surface: 494.305	Positive charged surface: 262.547	Negative charged surface: 231.758	Volume: 240.625
Hydrophobic surface: 315.162	Hydrophilic surface: 179.143

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01080324
CHEMSTAR-ZINC02134032