MMsINC Database Search


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MMsINC code: MMs02356616

Type: Neutral
Formula: C₁₅H₂₁ClO₃

SMILES:

ClC(C(O)(C(OCCC(C)C)=O)C)c1ccccc1

InChI:

InChI=1/C15H21ClO3/c1-11(2)9-10-19-14(17)15(3,18)13(16)12-7-5-4-6-8-12/h4-8,11,13,18H,9-10H2,1-3H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7362 kcal/mol

Physical Properties
Molecular Weight: 284.783 g/mol	logS: -4.21598	SlogP: 3.4023	Reactive groups: 1

Topological Properties
Globularity: 0.120873	Sterimol/B1: 2.59023	Sterimol/B2: 4.40185	Sterimol/B3: 4.79446
Sterimol/B4: 6.20584	Sterimol/L: 13.8702

Surface and Volume Properties
Accessible surface: 536.353	Positive charged surface: 320.017	Negative charged surface: 216.337	Volume: 280.125
Hydrophobic surface: 386.031	Hydrophilic surface: 150.322

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

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.