MMsINC Database Search


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MMsINC code: MMs02137728

Type: Ionized
Formula: C₁₀H₇O₃-

SMILES:

O=C1CC(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0186 kcal/mol

Physical Properties
Molecular Weight: 175.163 g/mol	logS: -1.88643	SlogP: 0.1065	Reactive groups: 0

Topological Properties
Globularity: 0.112636	Sterimol/B1: 2.75821	Sterimol/B2: 3.34137	Sterimol/B3: 3.78954
Sterimol/B4: 5.77421	Sterimol/L: 9.50675

Surface and Volume Properties
Accessible surface: 341.972	Positive charged surface: 162.487	Negative charged surface: 179.484	Volume: 159.125
Hydrophobic surface: 216.518	Hydrophilic surface: 125.454

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:

MMs02137727
MAYBRIDGE-ZINC00133053