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MMsINC code: MMs00846165

Type: Ionized
Formula: C₁₄H₁₆O₄-2

SMILES:

O=C([O-])C(Cc1cc(cc(c1)C)C)C(C(=O)[O-])C

InChI:

InChI=1/C14H18O4/c1-8-4-9(2)6-11(5-8)7-12(14(17)18)10(3)13(15)16/h4-6,10,12H,7H2,1-3H3,(H,15,16)(H,17,18)/p-2/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2346 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.7205	SlogP: -0.40199	Reactive groups: 0

Topological Properties
Globularity: 0.107461	Sterimol/B1: 2.11522	Sterimol/B2: 3.76615	Sterimol/B3: 3.88399
Sterimol/B4: 7.22832	Sterimol/L: 13.1222

Surface and Volume Properties
Accessible surface: 475.749	Positive charged surface: 245.449	Negative charged surface: 230.299	Volume: 243.5
Hydrophobic surface: 315.423	Hydrophilic surface: 160.326

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

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Parent related molecule:

MMs00846164
CHEMDIV-ZINC00249060