MMsINC Database Search


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MMsINC code: MMs01612341

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccccc1C(Oc1ccc(cc1OC)C#N)C

InChI:

InChI=1/C16H14ClNO2/c1-11(13-5-3-4-6-14(13)17)20-15-8-7-12(10-18)9-16(15)19-2/h3-9,11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6617 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.66597	SlogP: 4.45578	Reactive groups: 0

Topological Properties
Globularity: 0.0665131	Sterimol/B1: 2.261	Sterimol/B2: 3.09054	Sterimol/B3: 4.72154
Sterimol/B4: 6.98437	Sterimol/L: 15.4306

Surface and Volume Properties
Accessible surface: 520.382	Positive charged surface: 290.658	Negative charged surface: 229.724	Volume: 273.5
Hydrophobic surface: 417.435	Hydrophilic surface: 102.947

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