MMsINC Database Search


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MMsINC code: MMs01079364

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(CC=C)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H14O3/c1-2-10-19-13-8-9-14(15(17)11-13)16(18)12-6-4-3-5-7-12/h2-9,11,17H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9104 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.64235	SlogP: 3.188	Reactive groups: 0

Topological Properties
Globularity: 0.0750798	Sterimol/B1: 3.24153	Sterimol/B2: 4.1679	Sterimol/B3: 4.42489
Sterimol/B4: 4.51751	Sterimol/L: 16.9776

Surface and Volume Properties
Accessible surface: 500.93	Positive charged surface: 275.317	Negative charged surface: 225.614	Volume: 251.25
Hydrophobic surface: 362.069	Hydrophilic surface: 138.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.