MMsINC Database Search


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MMsINC code: MMs01535442

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

ClCC(Oc1ccc(OCC)cc1)=O

InChI:

InChI=1/C10H11ClO3/c1-2-13-8-3-5-9(6-4-8)14-10(12)7-11/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6493 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.87391	SlogP: 2.2295	Reactive groups: 1

Topological Properties
Globularity: 0.0352076	Sterimol/B1: 2.94405	Sterimol/B2: 3.39822	Sterimol/B3: 3.76294
Sterimol/B4: 3.88798	Sterimol/L: 14.9939

Surface and Volume Properties
Accessible surface: 428.723	Positive charged surface: 243.078	Negative charged surface: 185.644	Volume: 193.625
Hydrophobic surface: 293.145	Hydrophilic surface: 135.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.