MMsINC Database Search


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MMsINC code: MMs00747096

Type: Neutral
Formula: C₁₉H₂₃ClO₃

SMILES:

Clc1cc(C)c(OCCCOc2ccc(cc2OC)C)cc1C

InChI:

InChI=1/C19H23ClO3/c1-13-6-7-17(19(10-13)21-4)22-8-5-9-23-18-12-14(2)16(20)11-15(18)3/h6-7,10-12H,5,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1139 kcal/mol

Physical Properties
Molecular Weight: 334.843 g/mol	logS: -5.06128	SlogP: 5.12176	Reactive groups: 0

Topological Properties
Globularity: 0.0100157	Sterimol/B1: 2.51189	Sterimol/B2: 2.51216	Sterimol/B3: 2.80295
Sterimol/B4: 7.4308	Sterimol/L: 19.2891

Surface and Volume Properties
Accessible surface: 642.414	Positive charged surface: 414.748	Negative charged surface: 227.666	Volume: 335.625
Hydrophobic surface: 627.709	Hydrophilic surface: 14.705

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.