MMsINC Database Search


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MMsINC code: MMs03874552

Type: Neutral
Formula: C₁₀H₁₂ClN

SMILES:

Cl\C(=C\CNc1ccccc1)\C

InChI:

InChI=1/C10H12ClN/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9905 kcal/mol

Physical Properties
Molecular Weight: 181.666 g/mol	logS: -2.52535	SlogP: 3.35	Reactive groups: 0

Topological Properties
Globularity: 0.034197	Sterimol/B1: 3.02588	Sterimol/B2: 3.2892	Sterimol/B3: 3.63176
Sterimol/B4: 4.00054	Sterimol/L: 13.4976

Surface and Volume Properties
Accessible surface: 399.008	Positive charged surface: 217.196	Negative charged surface: 181.812	Volume: 183.625
Hydrophobic surface: 366.628	Hydrophilic surface: 32.38

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