MMsINC Database Search


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MMsINC code: MMs02500619

Type: Neutral
Formula: C₁₄H₁₅ClO₃

SMILES:

Cl\C(\C(OC)=O)=C/1\CC\1COCc1ccccc1

InChI:

InChI=1/C14H15ClO3/c1-17-14(16)13(15)12-7-11(12)9-18-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/b13-12+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4527 kcal/mol

Physical Properties
Molecular Weight: 266.724 g/mol	logS: -3.04273	SlogP: 3.2643	Reactive groups: 0

Topological Properties
Globularity: 0.0650741	Sterimol/B1: 2.31082	Sterimol/B2: 3.07524	Sterimol/B3: 3.47052
Sterimol/B4: 8.36158	Sterimol/L: 14.5715

Surface and Volume Properties
Accessible surface: 518.66	Positive charged surface: 328.367	Negative charged surface: 190.293	Volume: 255.625
Hydrophobic surface: 477.33	Hydrophilic surface: 41.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.