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MMsINC code: MMs00433397

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

OC(=O)C(Cc1cc(cc(c1)C)C)CC(O)=O

InChI:

InChI=1/C13H16O4/c1-8-3-9(2)5-10(4-8)6-11(13(16)17)7-12(14)15/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2835 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.99783	SlogP: 2.02141	Reactive groups: 0

Topological Properties
Globularity: 0.177846	Sterimol/B1: 2.17907	Sterimol/B2: 3.12324	Sterimol/B3: 4.6022
Sterimol/B4: 6.84751	Sterimol/L: 11.5518

Surface and Volume Properties
Accessible surface: 465.164	Positive charged surface: 280.955	Negative charged surface: 184.209	Volume: 228.125
Hydrophobic surface: 291.542	Hydrophilic surface: 173.622

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

MMs00433398
ASINEX-ZINC05003903