MMsINC Database Search


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MMsINC code: MMs00703689

Type: Neutral
Formula: C₁₂H₁₅ClO₄

SMILES:

Clc1cc(cc(OC)c1OCCCC)C(O)=O

InChI:

InChI=1/C12H15ClO4/c1-3-4-5-17-11-9(13)6-8(12(14)15)7-10(11)16-2/h6-7H,3-5H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0796 kcal/mol

Physical Properties
Molecular Weight: 258.701 g/mol	logS: -3.23353	SlogP: 3.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0366888	Sterimol/B1: 2.72912	Sterimol/B2: 3.11423	Sterimol/B3: 4.97792
Sterimol/B4: 5.64444	Sterimol/L: 15.2479

Surface and Volume Properties
Accessible surface: 493.175	Positive charged surface: 320.032	Negative charged surface: 173.142	Volume: 236.125
Hydrophobic surface: 360.603	Hydrophilic surface: 132.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00703690
CHEMBRIDGE-ZINC02181840