MMsINC Database Search


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MMsINC code: MMs00572712

Type: Ionized
Formula: C₁₅H₂₃FNO₂+

SMILES:

Fc1ccccc1C[NH2+]CC1(O)CC(OCC1)(C)C

InChI:

InChI=1/C15H22FNO2/c1-14(2)10-15(18,7-8-19-14)11-17-9-12-5-3-4-6-13(12)16/h3-6,17-18H,7-11H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5877 kcal/mol

Physical Properties
Molecular Weight: 268.352 g/mol	logS: -2.54287	SlogP: 1.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0824612	Sterimol/B1: 2.56542	Sterimol/B2: 2.79972	Sterimol/B3: 5.01418
Sterimol/B4: 5.22518	Sterimol/L: 15.9081

Surface and Volume Properties
Accessible surface: 508.469	Positive charged surface: 361.303	Negative charged surface: 147.166	Volume: 272.125
Hydrophobic surface: 430.434	Hydrophilic surface: 78.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00572711
CHEMBLOCK-ZINC04717859