MMsINC Database Search


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MMsINC code: MMs00820011

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C/C(=N/OC(=O)Cc1ccc(cc1)C)/N

InChI:

InChI=1/C17H16Cl2N2O2/c1-11-2-4-12(5-3-11)8-17(22)23-21-16(20)9-13-6-7-14(18)10-15(13)19/h2-7,10H,8-9H2,1H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9058 kcal/mol

Physical Properties
Molecular Weight: 351.233 g/mol	logS: -5.99367	SlogP: 3.90236	Reactive groups: 0

Topological Properties
Globularity: 0.096227	Sterimol/B1: 3.64691	Sterimol/B2: 4.72389	Sterimol/B3: 5.54803
Sterimol/B4: 6.45614	Sterimol/L: 14.907

Surface and Volume Properties
Accessible surface: 604.927	Positive charged surface: 321.206	Negative charged surface: 283.72	Volume: 315
Hydrophobic surface: 518.041	Hydrophilic surface: 86.886

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

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Ions/Tautomers related molecules: no related molecules available.