MMsINC Database Search


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MMsINC code: MMs00732591

Type: Neutral
Formula: C₁₂H₁₃ClO₃

SMILES:

Clc1cc(cc(OC)c1OCC(C)=C)C=O

InChI:

InChI=1/C12H13ClO3/c1-8(2)7-16-12-10(13)4-9(6-14)5-11(12)15-3/h4-6H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6591 kcal/mol

Physical Properties
Molecular Weight: 240.686 g/mol	logS: -2.73922	SlogP: 3.116	Reactive groups: 1

Topological Properties
Globularity: 0.0765479	Sterimol/B1: 2.36083	Sterimol/B2: 4.47864	Sterimol/B3: 5.13379
Sterimol/B4: 5.46176	Sterimol/L: 13.5065

Surface and Volume Properties
Accessible surface: 464.973	Positive charged surface: 283.466	Negative charged surface: 181.507	Volume: 224.375
Hydrophobic surface: 356.12	Hydrophilic surface: 108.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.