MMsINC Database Search


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MMsINC code: MMs02342165

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

Oc1ccc(cc1C(O)=O)C(C)(C)c1ccc(O)cc1

InChI:

InChI=1/C16H16O4/c1-16(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(9-11)15(19)20/h3-9,17-18H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8032 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.7772	SlogP: 3.1219	Reactive groups: 0

Topological Properties
Globularity: 0.211382	Sterimol/B1: 2.12215	Sterimol/B2: 2.86817	Sterimol/B3: 4.7394
Sterimol/B4: 6.36641	Sterimol/L: 13.812

Surface and Volume Properties
Accessible surface: 482.574	Positive charged surface: 294.927	Negative charged surface: 187.646	Volume: 260.25
Hydrophobic surface: 266.966	Hydrophilic surface: 215.608

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

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

MMs02342166
NCID-ZINC01716569