MMsINC Database Search


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MMsINC code: MMs02604528

Type: Neutral
Formula: C₁₅H₈ClNO₄

SMILES:

Clc1cc2c(OC(=C(OCC#N)C2=O)c2occc2)cc1

InChI:

InChI=1/C15H8ClNO4/c16-9-3-4-11-10(8-9)13(18)15(20-7-5-17)14(21-11)12-2-1-6-19-12/h1-4,6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6754 kcal/mol

Physical Properties
Molecular Weight: 301.685 g/mol	logS: -5.49813	SlogP: 3.41708	Reactive groups: 1

Topological Properties
Globularity: 0.0180622	Sterimol/B1: 2.39467	Sterimol/B2: 2.4443	Sterimol/B3: 2.78619
Sterimol/B4: 8.08955	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 499.872	Positive charged surface: 229.526	Negative charged surface: 270.345	Volume: 255.375
Hydrophobic surface: 371.202	Hydrophilic surface: 128.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.