MMsINC Database Search


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MMsINC code: MMs02425259

Type: Neutral
Formula: C₁₂H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C1CC(OC1(C)C)=O

InChI:

InChI=1/C12H13ClO2/c1-12(2)10(7-11(14)15-12)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3859 kcal/mol

Physical Properties
Molecular Weight: 224.687 g/mol	logS: -3.12211	SlogP: 3.1491	Reactive groups: 0

Topological Properties
Globularity: 0.246839	Sterimol/B1: 2.26804	Sterimol/B2: 2.99004	Sterimol/B3: 4.91187
Sterimol/B4: 4.94829	Sterimol/L: 12.4315

Surface and Volume Properties
Accessible surface: 408.508	Positive charged surface: 198.37	Negative charged surface: 210.138	Volume: 209.25
Hydrophobic surface: 311.219	Hydrophilic surface: 97.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.