MMsINC Database Search


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MMsINC code: MMs02658201

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1cc(O)ccc1C(=O)CCc1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4936 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -2.72756	SlogP: 2.92187	Reactive groups: 0

Topological Properties
Globularity: 0.0507797	Sterimol/B1: 2.57312	Sterimol/B2: 3.60878	Sterimol/B3: 3.64984
Sterimol/B4: 7.15549	Sterimol/L: 15.8793

Surface and Volume Properties
Accessible surface: 520.232	Positive charged surface: 341.687	Negative charged surface: 178.545	Volume: 262.375
Hydrophobic surface: 387.774	Hydrophilic surface: 132.458

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: no related molecules available.