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MMsINC code: MMs02361954

Type: Neutral
Formula: C₁₇H₁₇ClO₄

SMILES:

Clc1cc(ccc1OCCCCOc1ccccc1)C(O)=O

InChI:

InChI=1/C17H17ClO4/c18-15-12-13(17(19)20)8-9-16(15)22-11-5-4-10-21-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4195 kcal/mol

Physical Properties
Molecular Weight: 320.772 g/mol	logS: -4.38721	SlogP: 4.2762	Reactive groups: 0

Topological Properties
Globularity: 0.00602083	Sterimol/B1: 2.37562	Sterimol/B2: 2.37723	Sterimol/B3: 4.2967
Sterimol/B4: 4.9369	Sterimol/L: 20.8536

Surface and Volume Properties
Accessible surface: 596.589	Positive charged surface: 329.22	Negative charged surface: 267.369	Volume: 301.375
Hydrophobic surface: 492.766	Hydrophilic surface: 103.823

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

MMs02361955
NCID-ZINC01750461