MMsINC Database Search


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MMsINC code: MMs02344318

Type: Neutral
Formula: C₁₂H₁₅ClO₃

SMILES:

Clc1cc(C)c(OCC(OCCC)=O)cc1

InChI:

InChI=1/C12H15ClO3/c1-3-6-15-12(14)8-16-11-5-4-10(13)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1219 kcal/mol

Physical Properties
Molecular Weight: 242.702 g/mol	logS: -3.26717	SlogP: 2.98042	Reactive groups: 1

Topological Properties
Globularity: 0.0156209	Sterimol/B1: 2.37809	Sterimol/B2: 2.50874	Sterimol/B3: 4.13897
Sterimol/B4: 4.61751	Sterimol/L: 17.1042

Surface and Volume Properties
Accessible surface: 488.479	Positive charged surface: 288.653	Negative charged surface: 199.826	Volume: 230.375
Hydrophobic surface: 421.235	Hydrophilic surface: 67.244

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.