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MMsINC code: MMs02513129

Type: Ionized
Formula: C₁₄H₁₄O₄-2

SMILES:

O=C([O-])C1CCc2c1cc(cc2)CCCC(=O)[O-]

InChI:

InChI=1/C14H16O4/c15-13(16)3-1-2-9-4-5-10-6-7-11(14(17)18)12(10)8-9/h4-5,8,11H,1-3,6-7H2,(H,15,16)(H,17,18)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8724 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.93831	SlogP: -0.46116	Reactive groups: 0

Topological Properties
Globularity: 0.0453135	Sterimol/B1: 2.61641	Sterimol/B2: 3.10458	Sterimol/B3: 3.61629
Sterimol/B4: 6.4709	Sterimol/L: 15.0241

Surface and Volume Properties
Accessible surface: 462.876	Positive charged surface: 257.348	Negative charged surface: 205.528	Volume: 232.375
Hydrophobic surface: 285.583	Hydrophilic surface: 177.293

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:

MMs02513128
NCID-ZINC05955516