MMsINC Database Search


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MMsINC code: MMs00735007

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1cc(ccc1OCc1ccccc1)C#N

InChI:

InChI=1/C14H10ClNO/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-8H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2364 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -4.28838	SlogP: 4.05708	Reactive groups: 0

Topological Properties
Globularity: 0.0758352	Sterimol/B1: 3.61681	Sterimol/B2: 3.62285	Sterimol/B3: 3.89877
Sterimol/B4: 4.76521	Sterimol/L: 16.0648

Surface and Volume Properties
Accessible surface: 473.244	Positive charged surface: 217.064	Negative charged surface: 256.18	Volume: 229.5
Hydrophobic surface: 389.703	Hydrophilic surface: 83.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.