MMsINC Database Search


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MMsINC code: MMs00774944

Type: Neutral
Formula: C₁₅H₁₄FNO₂

SMILES:

Fc1ccc(cc1)CNCc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5455 kcal/mol

Physical Properties
Molecular Weight: 259.28 g/mol	logS: -3.15766	SlogP: 3.3465	Reactive groups: 0

Topological Properties
Globularity: 0.106662	Sterimol/B1: 2.43419	Sterimol/B2: 3.62321	Sterimol/B3: 3.94118
Sterimol/B4: 5.4968	Sterimol/L: 15.8049

Surface and Volume Properties
Accessible surface: 502.063	Positive charged surface: 282.275	Negative charged surface: 219.787	Volume: 247.625
Hydrophobic surface: 382.489	Hydrophilic surface: 119.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.