MMsINC Database Search


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MMsINC code: MMs02820696

Type: Neutral
Formula: C₂₄H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1

InChI:

InChI=1/C24H17Cl2NO2/c25-17-11-12-19(20(26)14-17)24(29)27-23(16-7-2-1-3-8-16)22-18-9-5-4-6-15(18)10-13-21(22)28/h1-14,23,28H,(H,27,29)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.339 kcal/mol

Physical Properties
Molecular Weight: 422.311 g/mol	logS: -8.05132	SlogP: 6.4671	Reactive groups: 0

Topological Properties
Globularity: 0.24463	Sterimol/B1: 2.52247	Sterimol/B2: 4.19058	Sterimol/B3: 5.95587
Sterimol/B4: 8.67691	Sterimol/L: 16.7057

Surface and Volume Properties
Accessible surface: 634.014	Positive charged surface: 270.335	Negative charged surface: 354.931	Volume: 378.875
Hydrophobic surface: 594.898	Hydrophilic surface: 39.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.