MMsINC Database Search


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MMsINC code: MMs02290663

Type: Ionized
Formula: C₁₉H₂₁FNO₂+

SMILES:

Fc1ccc(Oc2ccc(cc2)C(=O)CC[NH+]2CCCC2)cc1

InChI:

InChI=1/C19H20FNO2/c20-16-5-9-18(10-6-16)23-17-7-3-15(4-8-17)19(22)11-14-21-12-1-2-13-21/h3-10H,1-2,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4432 kcal/mol

Physical Properties
Molecular Weight: 314.38 g/mol	logS: -4.07528	SlogP: 2.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0418811	Sterimol/B1: 2.33927	Sterimol/B2: 3.72028	Sterimol/B3: 3.84453
Sterimol/B4: 4.75344	Sterimol/L: 19.3415

Surface and Volume Properties
Accessible surface: 595.47	Positive charged surface: 390.923	Negative charged surface: 204.547	Volume: 313.75
Hydrophobic surface: 535.777	Hydrophilic surface: 59.693

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02290662
NCID-ZINC01651135