MMsINC Database Search


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MMsINC code: MMs03358610

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

o1cccc1\C=C\C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C14H12O3/c1-16-13-5-2-4-11(10-13)14(15)8-7-12-6-3-9-17-12/h2-10H,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1783 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.76546	SlogP: 3.1843	Reactive groups: 1

Topological Properties
Globularity: 0.00326001	Sterimol/B1: 2.37477	Sterimol/B2: 2.37533	Sterimol/B3: 3.73716
Sterimol/B4: 4.58088	Sterimol/L: 16.7586

Surface and Volume Properties
Accessible surface: 466.56	Positive charged surface: 254.987	Negative charged surface: 211.573	Volume: 225.25
Hydrophobic surface: 414.484	Hydrophilic surface: 52.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.