MMsINC Database Search


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MMsINC code: MMs03781225

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccccc1-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C14H10ClNO/c1-9-6-7-12-13(8-9)17-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7854 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -5.90876	SlogP: 4.45662	Reactive groups: 0

Topological Properties
Globularity: 0.00428907	Sterimol/B1: 2.102	Sterimol/B2: 2.51212	Sterimol/B3: 3.90346
Sterimol/B4: 5.16894	Sterimol/L: 14.8516

Surface and Volume Properties
Accessible surface: 454.768	Positive charged surface: 231.47	Negative charged surface: 223.298	Volume: 227.5
Hydrophobic surface: 423.949	Hydrophilic surface: 30.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.