MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03488197

Type: Neutral
Formula: C₁₁H₁₄ClN

SMILES:

Cl\C(=C\CNCc1ccccc1)\C

InChI:

InChI=1/C11H14ClN/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9733 kcal/mol

Physical Properties
Molecular Weight: 195.693 g/mol	logS: -2.46939	SlogP: 3.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0933759	Sterimol/B1: 2.38537	Sterimol/B2: 3.46831	Sterimol/B3: 4.12546
Sterimol/B4: 4.59387	Sterimol/L: 14.164

Surface and Volume Properties
Accessible surface: 435.001	Positive charged surface: 245.841	Negative charged surface: 189.159	Volume: 201.625
Hydrophobic surface: 397.002	Hydrophilic surface: 37.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03488198
PUBCHEM-ZINC06013694