MMsINC Database Search


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MMsINC code: MMs00783366

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ncc(Cl)cc2)C)cc1

InChI:

InChI=1/C15H14Cl2N2O2/c1-9-7-11(16)3-5-13(9)21-10(2)15(20)19-14-6-4-12(17)8-18-14/h3-8,10H,1-2H3,(H,18,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4849 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.44107	SlogP: 4.10282	Reactive groups: 0

Topological Properties
Globularity: 0.0405031	Sterimol/B1: 2.16012	Sterimol/B2: 3.50179	Sterimol/B3: 3.52484
Sterimol/B4: 6.53392	Sterimol/L: 18.3243

Surface and Volume Properties
Accessible surface: 554.456	Positive charged surface: 270.23	Negative charged surface: 284.226	Volume: 284.125
Hydrophobic surface: 478.237	Hydrophilic surface: 76.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.