MMsINC Database Search


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MMsINC code: MMs03426516

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N\N=C(/C)\c1ccc(OC)cc1)C

InChI:

InChI=1/C18H18Cl2N2O3/c1-11(13-4-7-15(24-3)8-5-13)21-22-18(23)12(2)25-17-9-6-14(19)10-16(17)20/h4-10,12H,1-3H3,(H,22,23)/b21-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.478 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -5.7673	SlogP: 4.3097	Reactive groups: 0

Topological Properties
Globularity: 0.0231618	Sterimol/B1: 2.38973	Sterimol/B2: 3.06114	Sterimol/B3: 5.21203
Sterimol/B4: 6.39545	Sterimol/L: 21.849

Surface and Volume Properties
Accessible surface: 643.419	Positive charged surface: 326.494	Negative charged surface: 316.925	Volume: 340.875
Hydrophobic surface: 557.969	Hydrophilic surface: 85.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.