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MMsINC code: MMs02544734

Type: Ionized
Formula: C₁₃H₉O₃-

SMILES:

Oc1cc(ccc1)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H10O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.486 kcal/mol

Physical Properties
Molecular Weight: 213.212 g/mol	logS: -3.67916	SlogP: 1.4227	Reactive groups: 0

Topological Properties
Globularity: 0.0492734	Sterimol/B1: 2.23487	Sterimol/B2: 2.46565	Sterimol/B3: 3.34811
Sterimol/B4: 6.25916	Sterimol/L: 13.1729

Surface and Volume Properties
Accessible surface: 410.575	Positive charged surface: 191.797	Negative charged surface: 213.403	Volume: 201.875
Hydrophobic surface: 273.328	Hydrophilic surface: 137.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02544733
OAKWOOD-ZINC02528944