MMsINC Database Search


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MMsINC code: MMs01412825

Type: Neutral
Formula: C₈H₁₁ClN+

SMILES:

Clc1cc(ccc1)C([NH3+])C

InChI:

InChI=1/C8H10ClN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7666 kcal/mol

Physical Properties
Molecular Weight: 156.636 g/mol	logS: -2.08691	SlogP: 1.7384	Reactive groups: 0

Topological Properties
Globularity: 0.17538	Sterimol/B1: 2.50172	Sterimol/B2: 4.21059	Sterimol/B3: 4.24696
Sterimol/B4: 4.35858	Sterimol/L: 10.1522

Surface and Volume Properties
Accessible surface: 349.869	Positive charged surface: 203.755	Negative charged surface: 146.114	Volume: 157
Hydrophobic surface: 268.16	Hydrophilic surface: 81.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs01412826
ENAMINE-ZINC03389518