MMsINC Database Search


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MMsINC code: MMs02855020

Type: Neutral
Formula: C₁₁H₁₅ClO₂

SMILES:

Clc1cc(ccc1)C(O)(C(O)(C)C)C

InChI:

InChI=1/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3951 kcal/mol

Physical Properties
Molecular Weight: 214.692 g/mol	logS: -2.66928	SlogP: 2.6299	Reactive groups: 0

Topological Properties
Globularity: 0.251884	Sterimol/B1: 2.2751	Sterimol/B2: 2.39629	Sterimol/B3: 4.79711
Sterimol/B4: 5.69455	Sterimol/L: 11.066

Surface and Volume Properties
Accessible surface: 396.775	Positive charged surface: 200.793	Negative charged surface: 195.982	Volume: 204.875
Hydrophobic surface: 298.143	Hydrophilic surface: 98.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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.