MMsINC Database Search


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MMsINC code: MMs01849322

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OCc3ccccc3)c2)C1=O

InChI:

InChI=1/C22H15ClO3/c23-17-8-6-16(7-9-17)20-14-26-21-12-18(10-11-19(21)22(20)24)25-13-15-4-2-1-3-5-15/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0543 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -6.81185	SlogP: 5.8016	Reactive groups: 1

Topological Properties
Globularity: 0.0296026	Sterimol/B1: 3.13179	Sterimol/B2: 3.3407	Sterimol/B3: 3.76613
Sterimol/B4: 4.2978	Sterimol/L: 21.7969

Surface and Volume Properties
Accessible surface: 620.143	Positive charged surface: 292.713	Negative charged surface: 327.43	Volume: 335.375
Hydrophobic surface: 581.252	Hydrophilic surface: 38.891

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.