MMsINC Database Search


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MMsINC code: MMs02898702

Type: Neutral
Formula: C₂₂H₁₉ClO₃

SMILES:

Clc1cc(ccc1OCc1ccccc1)CC(OCc1ccccc1)=O

InChI:

InChI=1/C22H19ClO3/c23-20-13-19(14-22(24)26-16-18-9-5-2-6-10-18)11-12-21(20)25-15-17-7-3-1-4-8-17/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8917 kcal/mol

Physical Properties
Molecular Weight: 366.844 g/mol	logS: -6.14855	SlogP: 5.73767	Reactive groups: 1

Topological Properties
Globularity: 0.0367707	Sterimol/B1: 3.16258	Sterimol/B2: 3.32372	Sterimol/B3: 4.41618
Sterimol/B4: 5.34107	Sterimol/L: 22.3911

Surface and Volume Properties
Accessible surface: 679.539	Positive charged surface: 363.141	Negative charged surface: 316.399	Volume: 352.125
Hydrophobic surface: 637.358	Hydrophilic surface: 42.181

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.