MMsINC Database Search


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MMsINC code: MMs02663362

Type: Neutral
Formula: C₁₃H₁₅ClO₃

SMILES:

Clc1ccc(OCC(OC2CCCC2)=O)cc1

InChI:

InChI=1/C13H15ClO3/c14-10-5-7-11(8-6-10)16-9-13(15)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7254 kcal/mol

Physical Properties
Molecular Weight: 254.713 g/mol	logS: -3.53364	SlogP: 3.2046	Reactive groups: 1

Topological Properties
Globularity: 0.0359135	Sterimol/B1: 2.49823	Sterimol/B2: 3.13696	Sterimol/B3: 3.58583
Sterimol/B4: 5.1	Sterimol/L: 16.9854

Surface and Volume Properties
Accessible surface: 495.547	Positive charged surface: 290.762	Negative charged surface: 204.786	Volume: 238.375
Hydrophobic surface: 452.381	Hydrophilic surface: 43.166

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.