MMsINC Database Search


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MMsINC code: MMs01385387

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C21H17Cl2NO2/c1-14(19-12-9-16(22)13-20(19)23)24-21(25)15-7-10-18(11-8-15)26-17-5-3-2-4-6-17/h2-14H,1H3,(H,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7807 kcal/mol

Physical Properties
Molecular Weight: 386.278 g/mol	logS: -6.87741	SlogP: 6.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0447362	Sterimol/B1: 2.2499	Sterimol/B2: 2.37172	Sterimol/B3: 4.7716
Sterimol/B4: 7.14769	Sterimol/L: 19.5069

Surface and Volume Properties
Accessible surface: 642.146	Positive charged surface: 279.531	Negative charged surface: 362.615	Volume: 351.75
Hydrophobic surface: 590.6	Hydrophilic surface: 51.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.