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MMsINC code: MMs02291136

Type: Ionized
Formula: C₁₆H₁₂O₄-2

SMILES:

O=C([O-])c1ccc(cc1)CCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3128 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.33588	SlogP: 0.19874	Reactive groups: 0

Topological Properties
Globularity: 0.0191861	Sterimol/B1: 2.4222	Sterimol/B2: 2.43829	Sterimol/B3: 3.08858
Sterimol/B4: 4.85544	Sterimol/L: 17.0869

Surface and Volume Properties
Accessible surface: 494.927	Positive charged surface: 217.581	Negative charged surface: 277.347	Volume: 251.125
Hydrophobic surface: 317.86	Hydrophilic surface: 177.067

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

MMs02291135
NCID-ZINC01651850