MMsINC Database Search


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MMsINC code: MMs00645045

Type: Neutral
Formula: C₁₃H₁₁ClO₃

SMILES:

ClC(COc1cc2OC(=O)C=C(c2cc1)C)=C

InChI:

InChI=1/C13H11ClO3/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-7-9(2)14/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5673 kcal/mol

Physical Properties
Molecular Weight: 250.681 g/mol	logS: -4.47884	SlogP: 3.2491	Reactive groups: 0

Topological Properties
Globularity: 0.0289472	Sterimol/B1: 2.04491	Sterimol/B2: 3.02738	Sterimol/B3: 3.66392
Sterimol/B4: 6.46124	Sterimol/L: 14.513

Surface and Volume Properties
Accessible surface: 463.421	Positive charged surface: 217.879	Negative charged surface: 245.542	Volume: 225.5
Hydrophobic surface: 350.22	Hydrophilic surface: 113.201

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.