MMsINC Database Search


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MMsINC code: MMs01755728

Type: Neutral
Formula: C₂₁H₁₅ClO₃

SMILES:

Clc1ccc(cc1)COc1cc(c2-c3c(cccc3)C(Oc2c1)=O)C

InChI:

InChI=1/C21H15ClO3/c1-13-10-16(24-12-14-6-8-15(22)9-7-14)11-19-20(13)17-4-2-3-5-18(17)21(23)25-19/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.099 kcal/mol

Physical Properties
Molecular Weight: 350.801 g/mol	logS: -7.71805	SlogP: 5.69342	Reactive groups: 0

Topological Properties
Globularity: 0.0405036	Sterimol/B1: 2.32132	Sterimol/B2: 2.89547	Sterimol/B3: 4.33961
Sterimol/B4: 7.96181	Sterimol/L: 19.545

Surface and Volume Properties
Accessible surface: 584.652	Positive charged surface: 281.832	Negative charged surface: 294.049	Volume: 321.625
Hydrophobic surface: 516.499	Hydrophilic surface: 68.153

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.