MMsINC Database Search


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MMsINC code: MMs00000982

Type: Neutral
Formula: C₁₀H₁₂ClN

SMILES:

Clc1cc(ccc1)C1NCCC1

InChI:

InChI=1/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6703 kcal/mol

Physical Properties
Molecular Weight: 181.666 g/mol	logS: -2.41205	SlogP: 2.86	Reactive groups: 0

Topological Properties
Globularity: 0.13346	Sterimol/B1: 2.76789	Sterimol/B2: 3.32034	Sterimol/B3: 3.32225
Sterimol/B4: 6.01691	Sterimol/L: 11.0652

Surface and Volume Properties
Accessible surface: 381.776	Positive charged surface: 230.126	Negative charged surface: 151.65	Volume: 178.75
Hydrophobic surface: 356.773	Hydrophilic surface: 25.003

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

MMs00000983
ACDBLOCKS-ZINC02582579