MMsINC Database Search


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MMsINC code: MMs00703504

Type: Ionized
Formula: C₁₁H₁₆ClFNO+

SMILES:

Clc1cccc(F)c1C[NH2+]CCCCO

InChI:

InChI=1/C11H15ClFNO/c12-10-4-3-5-11(13)9(10)8-14-6-1-2-7-15/h3-5,14-15H,1-2,6-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2233 kcal/mol

Physical Properties
Molecular Weight: 232.706 g/mol	logS: -2.33126	SlogP: 1.5814	Reactive groups: 0

Topological Properties
Globularity: 0.0566097	Sterimol/B1: 2.71344	Sterimol/B2: 3.95233	Sterimol/B3: 4.03796
Sterimol/B4: 4.40879	Sterimol/L: 15.4277

Surface and Volume Properties
Accessible surface: 460.769	Positive charged surface: 288.731	Negative charged surface: 172.038	Volume: 222.5
Hydrophobic surface: 384.406	Hydrophilic surface: 76.363

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

Parent related molecule:

MMs00703503
CHEMBRIDGE-ZINC02178088