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MMsINC code: MMs03346523

Type: Ionized
Formula: C₁₇H₁₄O₄-2

SMILES:

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

InChI:

InChI=1/C17H16O4/c18-16(19)14(11-12-7-3-1-4-8-12)15(17(20)21)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,18,19)(H,20,21)/p-2/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4947 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.3929	SlogP: 0.12887	Reactive groups: 0

Topological Properties
Globularity: 0.28653	Sterimol/B1: 3.67978	Sterimol/B2: 3.7828	Sterimol/B3: 4.28423
Sterimol/B4: 6.56596	Sterimol/L: 12.0237

Surface and Volume Properties
Accessible surface: 468.562	Positive charged surface: 230.087	Negative charged surface: 238.475	Volume: 270.5
Hydrophobic surface: 326.874	Hydrophilic surface: 141.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs03346522
PUBCHEM-ZINC05683408