MMsINC Database Search


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MMsINC code: MMs02117994

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(\C#N)/c1n(C)c(cc1)C(O)=O

InChI:

InChI=1/C15H11ClN2O2/c1-18-13(6-7-14(18)15(19)20)11(9-17)8-10-2-4-12(16)5-3-10/h2-8H,1H3,(H,19,20)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5103 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -3.36588	SlogP: 3.80008	Reactive groups: 0

Topological Properties
Globularity: 0.018371	Sterimol/B1: 2.22357	Sterimol/B2: 2.68305	Sterimol/B3: 2.98944
Sterimol/B4: 5.89396	Sterimol/L: 16.3616

Surface and Volume Properties
Accessible surface: 489.629	Positive charged surface: 227.763	Negative charged surface: 261.866	Volume: 259.5
Hydrophobic surface: 350.749	Hydrophilic surface: 138.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02117995
KEYORGANICS-ZINC04039708