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ACROSORGANICS-ZINC00391805

MMsINC code: MMs00007302

Type: Ionized
Formula: C₁₁H₇O₂-

SMILES:

O=C([O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8147 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.175 g/mol	logS: -3.49261	SlogP: 1.2033	Reactive groups: 0

Topological Properties
Globularity: 1.14514e-08	Sterimol/B1: 2.09707	Sterimol/B2: 2.09791	Sterimol/B3: 3.93238
Sterimol/B4: 4.37974	Sterimol/L: 11.7323

Surface and Volume Properties
Accessible surface: 353.045	Positive charged surface: 147.547	Negative charged surface: 194.427	Volume: 163.625
Hydrophobic surface: 265.801	Hydrophilic surface: 87.244

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:

MMs00007301
ACROSORGANICS-ZINC00391805