MMsINC Database Search


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MMsINC code: MMs02138204

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CC(O)=O

InChI:

InChI=1/C16H16O4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7829 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.28441	SlogP: 3.16767	Reactive groups: 0

Topological Properties
Globularity: 0.073057	Sterimol/B1: 2.43023	Sterimol/B2: 3.67256	Sterimol/B3: 3.79146
Sterimol/B4: 7.35544	Sterimol/L: 16.6868

Surface and Volume Properties
Accessible surface: 530.363	Positive charged surface: 345.693	Negative charged surface: 184.67	Volume: 265
Hydrophobic surface: 419.271	Hydrophilic surface: 111.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02138205
MAYBRIDGE-ZINC00135707