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MMsINC code: MMs00005286

Type: Ionized
Formula: C₁₀H₈O₄-2

SMILES:

O=C([O-])C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8063 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -1.68897	SlogP: -1.3399	Reactive groups: 0

Topological Properties
Globularity: 0.18521	Sterimol/B1: 3.11709	Sterimol/B2: 3.58881	Sterimol/B3: 3.95446
Sterimol/B4: 4.81448	Sterimol/L: 11.5818

Surface and Volume Properties
Accessible surface: 372.561	Positive charged surface: 159.234	Negative charged surface: 213.327	Volume: 172.125
Hydrophobic surface: 206.02	Hydrophilic surface: 166.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00005285
ACROSORGANICS-ZINC00155877