MMsINC Database Search


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MMsINC code: MMs01088830

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1c2cc(OCC=C)ccc2C=CC1=O

InChI:

InChI=1/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6183 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.31761	SlogP: 2.1836	Reactive groups: 0

Topological Properties
Globularity: 0.0156971	Sterimol/B1: 2.12467	Sterimol/B2: 3.09685	Sterimol/B3: 3.73707
Sterimol/B4: 4.10219	Sterimol/L: 14.5775

Surface and Volume Properties
Accessible surface: 410.516	Positive charged surface: 221.386	Negative charged surface: 189.13	Volume: 193.875
Hydrophobic surface: 275.495	Hydrophilic surface: 135.021

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.