MMsINC Database Search


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MMsINC code: MMs02313522

Type: Ionized
Formula: C₁₂H₉O₃-

SMILES:

OC(C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H10O3/c13-11(12(14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11,13H,(H,14,15)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4405 kcal/mol

Physical Properties
Molecular Weight: 201.201 g/mol	logS: -3.29007	SlogP: 0.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0587969	Sterimol/B1: 2.90534	Sterimol/B2: 3.41508	Sterimol/B3: 3.50453
Sterimol/B4: 6.04936	Sterimol/L: 11.3593

Surface and Volume Properties
Accessible surface: 377.48	Positive charged surface: 176.215	Negative charged surface: 192.666	Volume: 187.625
Hydrophobic surface: 261.092	Hydrophilic surface: 116.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02313521
NCID-ZINC01678879