MMsINC Database Search


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MMsINC code: MMs01972419

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1c2c(ccc(O)c2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C16H12O3/c1-10-13-8-7-12(17)9-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9652 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.51694	SlogP: 3.2419	Reactive groups: 0

Topological Properties
Globularity: 0.057887	Sterimol/B1: 2.15535	Sterimol/B2: 2.50913	Sterimol/B3: 3.73956
Sterimol/B4: 6.2299	Sterimol/L: 14.855

Surface and Volume Properties
Accessible surface: 456.89	Positive charged surface: 245.486	Negative charged surface: 211.404	Volume: 239.5
Hydrophobic surface: 351.076	Hydrophilic surface: 105.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.