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MMsINC code: MMs03465242

Type: Ionized
Formula: C₁₇H₁₄O₄-2

SMILES:

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

InChI:

InChI=1/C17H16O4/c1-2-15(11-3-7-13(8-4-11)16(18)19)12-5-9-14(10-6-12)17(20)21/h3-10,15H,2H2,1H3,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4856 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.9914	SlogP: 0.9555	Reactive groups: 0

Topological Properties
Globularity: 0.164607	Sterimol/B1: 2.43432	Sterimol/B2: 3.59961	Sterimol/B3: 3.76272
Sterimol/B4: 7.97206	Sterimol/L: 14.9945

Surface and Volume Properties
Accessible surface: 505.963	Positive charged surface: 244.556	Negative charged surface: 261.407	Volume: 272.25
Hydrophobic surface: 307.342	Hydrophilic surface: 198.621

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

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Parent related molecule:

MMs03465241
PUBCHEM-ZINC05964854