MMsINC Database Search


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MMsINC code: MMs02263671

Type: Ionized
Formula: C₁₂H₉O₃-

SMILES:

o1cccc1Cc1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H10O3/c13-12(14)11-6-2-1-4-9(11)8-10-5-3-7-15-10/h1-7H,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.649 kcal/mol

Physical Properties
Molecular Weight: 201.201 g/mol	logS: -3.16923	SlogP: 1.23387	Reactive groups: 0

Topological Properties
Globularity: 0.161506	Sterimol/B1: 2.43951	Sterimol/B2: 2.7265	Sterimol/B3: 3.87864
Sterimol/B4: 6.47436	Sterimol/L: 11.3539

Surface and Volume Properties
Accessible surface: 391.219	Positive charged surface: 178.128	Negative charged surface: 213.091	Volume: 192.25
Hydrophobic surface: 314.884	Hydrophilic surface: 76.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02263670
NCID-ZINC01613562