MMsINC Database Search


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MMsINC code: MMs02105756

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

Clc1ccc(OC(C(=O)C)C)cc1

InChI:

InChI=1/C10H11ClO2/c1-7(12)8(2)13-10-5-3-9(11)4-6-10/h3-6,8H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4359 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.83547	SlogP: 2.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0998408	Sterimol/B1: 2.32524	Sterimol/B2: 2.96804	Sterimol/B3: 4.71823
Sterimol/B4: 4.74161	Sterimol/L: 13.2866

Surface and Volume Properties
Accessible surface: 404.78	Positive charged surface: 192.447	Negative charged surface: 212.333	Volume: 188.25
Hydrophobic surface: 339.698	Hydrophilic surface: 65.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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.