MMsINC Database Search


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MMsINC code: MMs00703228

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₂

SMILES:

Clc1cc(CNc2ccc(O)cc2)c(OCc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C20H17Cl2NO2/c21-16-3-1-14(2-4-16)13-25-20-10-5-17(22)11-15(20)12-23-18-6-8-19(24)9-7-18/h1-11,23-24H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9102 kcal/mol

Physical Properties
Molecular Weight: 374.267 g/mol	logS: -5.87415	SlogP: 6.4229	Reactive groups: 0

Topological Properties
Globularity: 0.138962	Sterimol/B1: 2.54239	Sterimol/B2: 4.96186	Sterimol/B3: 5.90484
Sterimol/B4: 10.5976	Sterimol/L: 13.3438

Surface and Volume Properties
Accessible surface: 639.075	Positive charged surface: 305.387	Negative charged surface: 333.688	Volume: 342.25
Hydrophobic surface: 567.072	Hydrophilic surface: 72.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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.