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MMsINC code: MMs01888166

Type: Ionized
Formula: C₁₇H₁₄O₄-2

SMILES:

O=C([O-])C(Cc1ccccc1)(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H16O4/c18-15(19)12-17(16(20)21,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)(H,20,21)/p-2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5368 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.3929	SlogP: 0.05697	Reactive groups: 0

Topological Properties
Globularity: 0.160998	Sterimol/B1: 3.98996	Sterimol/B2: 4.27084	Sterimol/B3: 4.30048
Sterimol/B4: 5.26387	Sterimol/L: 14.6011

Surface and Volume Properties
Accessible surface: 479.848	Positive charged surface: 220.035	Negative charged surface: 259.813	Volume: 270.75
Hydrophobic surface: 352.34	Hydrophilic surface: 127.508

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

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Parent related molecule:

MMs01888165
IBS-ZINC04664779