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MMsINC code: MMs03483616

Type: Ionized
Formula: C₁₈H₁₄O₄-2

SMILES:

O=C([O-])C1(CCC(c2c1cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H16O4/c19-16(20)14-10-11-18(17(21)22,12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,14H,10-11H2,(H,19,20)(H,21,22)/p-2/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.483 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -3.91148	SlogP: 0.3499	Reactive groups: 0

Topological Properties
Globularity: 0.373718	Sterimol/B1: 3.06265	Sterimol/B2: 4.92305	Sterimol/B3: 5.16599
Sterimol/B4: 6.87327	Sterimol/L: 12.2246

Surface and Volume Properties
Accessible surface: 477.706	Positive charged surface: 231.721	Negative charged surface: 245.986	Volume: 275.25
Hydrophobic surface: 343.516	Hydrophilic surface: 134.19

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

search links for this molecule:

Parent related molecule:

MMs03483615
PUBCHEM-ZINC05999645