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ACROSORGANICS-ZINC00084134

MMsINC code: MMs00003848

Type: Ionized
Formula: C₁₁H₇O₂-

SMILES:

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

InChI:

InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)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)=44.8378 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: 0.0121046	Sterimol/B1: 2.47876	Sterimol/B2: 2.61127	Sterimol/B3: 4.42832
Sterimol/B4: 4.75493	Sterimol/L: 10.2648

Surface and Volume Properties
Accessible surface: 343.642	Positive charged surface: 147.578	Negative charged surface: 185.801	Volume: 166.25
Hydrophobic surface: 262.993	Hydrophilic surface: 80.649

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

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Parent related molecule:

MMs00003847
ACROSORGANICS-ZINC00084134