MMsINC Database Search


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MMsINC code: MMs03059599

Type: Ionized
Formula: C₁₅H₁₅FNO₂+

SMILES:

Fc1ccc(cc1)C1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C15H14FNO2/c16-11-3-1-9(2-4-11)15-12-8-14(19)13(18)7-10(12)5-6-17-15/h1-4,7-8,15,17-19H,5-6H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8352 kcal/mol

Physical Properties
Molecular Weight: 260.288 g/mol	logS: -2.62384	SlogP: 1.54127	Reactive groups: 0

Topological Properties
Globularity: 0.147799	Sterimol/B1: 2.51353	Sterimol/B2: 5.08906	Sterimol/B3: 5.12363
Sterimol/B4: 5.46744	Sterimol/L: 12.9205

Surface and Volume Properties
Accessible surface: 466.967	Positive charged surface: 295.939	Negative charged surface: 171.028	Volume: 244.5
Hydrophobic surface: 343.977	Hydrophilic surface: 122.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03059598
PUBCHEM-ZINC03727993