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NCID-ZINC01595542

MMsINC code: MMs02249821

Type: Ionized
Formula: C₈H₇O₄-

SMILES:

Oc1c(cccc1CO)C(=O)[O-]

InChI:

InChI=1/C8H8O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.41741 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.14 g/mol	logS: -1.0238	SlogP: -0.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0175447	Sterimol/B1: 2.37987	Sterimol/B2: 2.38011	Sterimol/B3: 2.57095
Sterimol/B4: 6.05587	Sterimol/L: 11.1688

Surface and Volume Properties
Accessible surface: 321.361	Positive charged surface: 171.737	Negative charged surface: 149.625	Volume: 143.625
Hydrophobic surface: 159.905	Hydrophilic surface: 161.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02249820
NCID-ZINC01595542