MMsINC Database Search


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MMsINC code: MMs02356651

Type: Neutral
Formula: C₁₄H₁₉ClO₃

SMILES:

ClC(C(C)C)(C(O)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H19ClO3/c1-4-18-13(17)12(16)14(15,10(2)3)11-8-6-5-7-9-11/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)=90.7673 kcal/mol

Physical Properties
Molecular Weight: 270.756 g/mol	logS: -3.38731	SlogP: 3.0122	Reactive groups: 1

Topological Properties
Globularity: 0.144229	Sterimol/B1: 3.06996	Sterimol/B2: 4.08121	Sterimol/B3: 4.9077
Sterimol/B4: 4.95731	Sterimol/L: 14.3195

Surface and Volume Properties
Accessible surface: 464.783	Positive charged surface: 276.107	Negative charged surface: 188.676	Volume: 259.5
Hydrophobic surface: 312.72	Hydrophilic surface: 152.063

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.