MMsINC Database Search


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MMsINC code: MMs00745205

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1cc(C)c(OCCOc2ccc(cc2OC)C)cc1

InChI:

InChI=1/C17H19ClO3/c1-12-4-6-16(17(10-12)19-3)21-9-8-20-15-7-5-14(18)11-13(15)2/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1777 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.69904	SlogP: 4.42324	Reactive groups: 0

Topological Properties
Globularity: 0.0734651	Sterimol/B1: 3.61502	Sterimol/B2: 3.67174	Sterimol/B3: 4.13581
Sterimol/B4: 5.57097	Sterimol/L: 18.0058

Surface and Volume Properties
Accessible surface: 585.767	Positive charged surface: 365.391	Negative charged surface: 220.376	Volume: 298.25
Hydrophobic surface: 574.295	Hydrophilic surface: 11.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.