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CHEMBRIDGE-ZINC02949121

MMsINC code: MMs00743089

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₄

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C25H21ClN2O4/c26-20-13-11-18(12-14-20)15-21(27-23(29)19-9-5-2-6-10-19)24(30)28-22(25(31)32)16-17-7-3-1-4-8-17/h1-15,22H,16H2,(H,27,29)(H,28,30)(H,31,32)/b21-15-/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.494 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 448.906 g/mol	logS: -6.60235	SlogP: 3.92297	Reactive groups: 0

Topological Properties
Globularity: 0.166337	Sterimol/B1: 2.43038	Sterimol/B2: 6.17266	Sterimol/B3: 6.75729
Sterimol/B4: 7.48784	Sterimol/L: 15.7781

Surface and Volume Properties
Accessible surface: 723.83	Positive charged surface: 346.343	Negative charged surface: 377.487	Volume: 414.625
Hydrophobic surface: 587.289	Hydrophilic surface: 136.541

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00743090
CHEMBRIDGE-ZINC02949121