MMsINC Database Search


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MMsINC code: MMs02356618

Type: Neutral
Formula: C₁₄H₁₉ClO₃

SMILES:

ClC(C(O)C(OC(C)C)=O)(CC)c1ccccc1

InChI:

InChI=1/C14H19ClO3/c1-4-14(15,11-8-6-5-7-9-11)12(16)13(17)18-10(2)3/h5-10,12,16H,4H2,1-3H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9658 kcal/mol

Physical Properties
Molecular Weight: 270.756 g/mol	logS: -3.51275	SlogP: 3.1547	Reactive groups: 1

Topological Properties
Globularity: 0.260953	Sterimol/B1: 2.68876	Sterimol/B2: 4.571	Sterimol/B3: 5.24337
Sterimol/B4: 5.80788	Sterimol/L: 12.1059

Surface and Volume Properties
Accessible surface: 455.127	Positive charged surface: 272.688	Negative charged surface: 182.44	Volume: 261.875
Hydrophobic surface: 300.174	Hydrophilic surface: 154.953

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.