MMsINC Database Search


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MMsINC code: MMs02335570

Type: Neutral
Formula: C₁₁H₉NO₅

SMILES:

O1C(c2ccccc2)C(=O)N(CC(O)=O)C1=O

InChI:

InChI=1/C11H9NO5/c13-8(14)6-12-10(15)9(17-11(12)16)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0821 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -2.03383	SlogP: 0.8866	Reactive groups: 0

Topological Properties
Globularity: 0.127305	Sterimol/B1: 2.85831	Sterimol/B2: 3.4579	Sterimol/B3: 4.22985
Sterimol/B4: 5.1989	Sterimol/L: 12.1214

Surface and Volume Properties
Accessible surface: 415.329	Positive charged surface: 217.935	Negative charged surface: 197.393	Volume: 200.875
Hydrophobic surface: 221.925	Hydrophilic surface: 193.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02335571
NCID-ZINC01707328