MMsINC Database Search


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MMsINC code: MMs00905350

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)-c1noc(C)c1C(=O)NC(CC)C

InChI:

InChI=1/C16H18Cl2N2O3/c1-5-8(2)19-16(21)13-9(3)23-20-14(13)10-6-11(17)15(22-4)12(18)7-10/h6-8H,5H2,1-4H3,(H,19,21)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8908 kcal/mol

Physical Properties
Molecular Weight: 357.237 g/mol	logS: -5.26108	SlogP: 4.49372	Reactive groups: 0

Topological Properties
Globularity: 0.0581888	Sterimol/B1: 2.33315	Sterimol/B2: 2.38608	Sterimol/B3: 4.11976
Sterimol/B4: 8.72431	Sterimol/L: 14.0466

Surface and Volume Properties
Accessible surface: 553.002	Positive charged surface: 292.822	Negative charged surface: 260.18	Volume: 316.625
Hydrophobic surface: 454.5	Hydrophilic surface: 98.502

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.