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MMsINC code: MMs02309145

Type: Ionized
Formula: C₁₉H₁₆O₄-2

SMILES:

O=C([O-])C(\C(=C\c1ccccc1C)\c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C19H18O4/c1-13-7-5-6-10-15(13)11-16(14-8-3-2-4-9-14)17(19(22)23)12-18(20)21/h2-11,17H,12H2,1H3,(H,20,21)(H,22,23)/p-2/b16-11+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.607 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.5801	SlogP: 1.04172	Reactive groups: 0

Topological Properties
Globularity: 0.31469	Sterimol/B1: 2.41488	Sterimol/B2: 3.13569	Sterimol/B3: 5.75422
Sterimol/B4: 8.02269	Sterimol/L: 14.0905

Surface and Volume Properties
Accessible surface: 524.044	Positive charged surface: 266.252	Negative charged surface: 257.793	Volume: 301.75
Hydrophobic surface: 374.294	Hydrophilic surface: 149.75

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:

MMs02309144
NCID-ZINC01673190