MMsINC Database Search


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MMsINC code: MMs01253403

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)\C=C\c1ccc(OC)cc1)C

InChI:

InChI=1/C18H17ClN2O4/c1-12(18(23)21-16-9-6-14(19)11-20-16)25-17(22)10-5-13-3-7-15(24-2)8-4-13/h3-12H,1-2H3,(H,20,21,23)/b10-5+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.921 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.43386	SlogP: 3.3272	Reactive groups: 0

Topological Properties
Globularity: 0.0235657	Sterimol/B1: 2.2384	Sterimol/B2: 2.39025	Sterimol/B3: 4.6438
Sterimol/B4: 7.74884	Sterimol/L: 20.8958

Surface and Volume Properties
Accessible surface: 646.248	Positive charged surface: 364.638	Negative charged surface: 281.611	Volume: 326.125
Hydrophobic surface: 521.758	Hydrophilic surface: 124.49

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.