MMsINC Database Search


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MMsINC code: MMs00057075

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C)c1ccccc1\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C16H14O3/c1-19-16-9-5-2-6-12(16)10-11-15(18)13-7-3-4-8-14(13)17/h2-11,17H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7983 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.65194	SlogP: 3.2969	Reactive groups: 1

Topological Properties
Globularity: 0.00452122	Sterimol/B1: 2.36478	Sterimol/B2: 2.38484	Sterimol/B3: 2.57403
Sterimol/B4: 7.13927	Sterimol/L: 14.8149

Surface and Volume Properties
Accessible surface: 494.606	Positive charged surface: 291.853	Negative charged surface: 202.752	Volume: 252.125
Hydrophobic surface: 419.657	Hydrophilic surface: 74.949

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.