MMsINC Database Search


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MMsINC code: MMs00083850

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

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

InChI:

InChI=1/C14H12Cl2N2O2/c1-9-6-10(15)2-4-12(9)20-8-14(19)18-13-5-3-11(16)7-17-13/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8718 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.11386	SlogP: 3.71432	Reactive groups: 0

Topological Properties
Globularity: 0.00625288	Sterimol/B1: 2.05772	Sterimol/B2: 2.32553	Sterimol/B3: 2.51694
Sterimol/B4: 6.67764	Sterimol/L: 18.4896

Surface and Volume Properties
Accessible surface: 536.342	Positive charged surface: 267.567	Negative charged surface: 268.775	Volume: 267.5
Hydrophobic surface: 471.448	Hydrophilic surface: 64.894

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

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Ions/Tautomers related molecules: no related molecules available.