MMsINC Database Search


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MMsINC code: MMs00260125

Type: Neutral
Formula: C₂₂H₁₅ClO₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C=C(c2cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.042 kcal/mol

Physical Properties
Molecular Weight: 362.812 g/mol	logS: -7.10106	SlogP: 5.35339	Reactive groups: 0

Topological Properties
Globularity: 0.0259019	Sterimol/B1: 2.82797	Sterimol/B2: 3.37742	Sterimol/B3: 3.46896
Sterimol/B4: 8.71534	Sterimol/L: 17.5886

Surface and Volume Properties
Accessible surface: 608.826	Positive charged surface: 292.91	Negative charged surface: 315.916	Volume: 334.125
Hydrophobic surface: 537.218	Hydrophilic surface: 71.608

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.