MMsINC Database Search


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MMsINC code: MMs00056919

Type: Ionized
Formula: C₉H₇O₃-

SMILES:

O1c2c(CC1C(=O)[O-])cccc2

InChI:

InChI=1/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6894 kcal/mol

Physical Properties
Molecular Weight: 163.152 g/mol	logS: -1.87542	SlogP: -0.26003	Reactive groups: 0

Topological Properties
Globularity: 0.0490783	Sterimol/B1: 2.76538	Sterimol/B2: 2.97354	Sterimol/B3: 3.28063
Sterimol/B4: 4.68151	Sterimol/L: 10.718

Surface and Volume Properties
Accessible surface: 339.706	Positive charged surface: 173.932	Negative charged surface: 165.774	Volume: 147.625
Hydrophobic surface: 236.873	Hydrophilic surface: 102.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00056918
APOLLO-ZINC04218431