MMsINC Database Search


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MMsINC code: MMs00588323

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8087 kcal/mol

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

Topological Properties
Globularity: 0.00418076	Sterimol/B1: 2.10243	Sterimol/B2: 2.51212	Sterimol/B3: 2.97172
Sterimol/B4: 5.1956	Sterimol/L: 16.0587

Surface and Volume Properties
Accessible surface: 463.899	Positive charged surface: 222.613	Negative charged surface: 241.286	Volume: 226.375
Hydrophobic surface: 424.443	Hydrophilic surface: 39.456

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.