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MMsINC code: MMs00993720

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

OC(=O)C(Cc1ccc(cc1)C)C(C(O)=O)C

InChI:

InChI=1/C13H16O4/c1-8-3-5-10(6-4-8)7-11(13(16)17)9(2)12(14)15/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8402 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.72568	SlogP: 1.95899	Reactive groups: 0

Topological Properties
Globularity: 0.0872895	Sterimol/B1: 2.8856	Sterimol/B2: 3.84856	Sterimol/B3: 3.88215
Sterimol/B4: 4.77879	Sterimol/L: 13.3707

Surface and Volume Properties
Accessible surface: 445.8	Positive charged surface: 268.003	Negative charged surface: 177.797	Volume: 226.75
Hydrophobic surface: 282.011	Hydrophilic surface: 163.789

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00993721
CHEMDIV-ZINC05165939