MMsINC Database Search


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MMsINC code: MMs00699759

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1ccc(OCCCC(Oc2ccccc2C)=O)cc1

InChI:

InChI=1/C17H17ClO3/c1-13-5-2-3-6-16(13)21-17(19)7-4-12-20-15-10-8-14(18)9-11-15/h2-3,5-6,8-11H,4,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8233 kcal/mol

Physical Properties
Molecular Weight: 304.773 g/mol	logS: -4.55421	SlogP: 4.41302	Reactive groups: 0

Topological Properties
Globularity: 0.0480437	Sterimol/B1: 2.31659	Sterimol/B2: 3.50665	Sterimol/B3: 4.16229
Sterimol/B4: 6.08693	Sterimol/L: 19.7545

Surface and Volume Properties
Accessible surface: 569.493	Positive charged surface: 304.104	Negative charged surface: 265.389	Volume: 290.375
Hydrophobic surface: 535.349	Hydrophilic surface: 34.144

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.