MMsINC Database Search


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MMsINC code: MMs02864925

Type: Neutral
Formula: C₁₃H₁₇ClO₃

SMILES:

Clc1ccccc1OCC(OC(=O)CCC)C

InChI:

InChI=1/C13H17ClO3/c1-3-6-13(15)17-10(2)9-16-12-8-5-4-7-11(12)14/h4-5,7-8,10H,3,6,9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3553 kcal/mol

Physical Properties
Molecular Weight: 256.729 g/mol	logS: -3.62928	SlogP: 3.4506	Reactive groups: 1

Topological Properties
Globularity: 0.0820619	Sterimol/B1: 2.27653	Sterimol/B2: 3.55638	Sterimol/B3: 4.86661
Sterimol/B4: 6.02372	Sterimol/L: 16.2772

Surface and Volume Properties
Accessible surface: 513.257	Positive charged surface: 307.448	Negative charged surface: 205.809	Volume: 248.875
Hydrophobic surface: 440.034	Hydrophilic surface: 73.223

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.