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MMsINC code: MMs00017395

Type: Ionized
Formula: C₁₄H₁₄O₄-2

SMILES:

O=C([O-])C1CC(CCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H16O4/c15-13(16)11-7-6-10(8-12(11)14(17)18)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)(H,17,18)/p-2/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5376 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.70106	SlogP: -0.3137	Reactive groups: 0

Topological Properties
Globularity: 0.144716	Sterimol/B1: 3.17142	Sterimol/B2: 3.39099	Sterimol/B3: 3.5211
Sterimol/B4: 5.00287	Sterimol/L: 13.6664

Surface and Volume Properties
Accessible surface: 441.956	Positive charged surface: 230.616	Negative charged surface: 211.34	Volume: 230.125
Hydrophobic surface: 294.748	Hydrophilic surface: 147.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 3

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:

MMs00017394
ACROSORGANICS-ZINC04262289