MMsINC Database Search


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MMsINC code: MMs00491042

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

Fc1c2c(cccc2)c(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C16H16FNO2/c17-15-8-7-14(12-5-1-2-6-13(12)15)16(19)18-10-11-4-3-9-20-11/h1-2,5-8,11H,3-4,9-10H2,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8285 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -4.39889	SlogP: 2.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0313818	Sterimol/B1: 2.55402	Sterimol/B2: 3.23688	Sterimol/B3: 3.28855
Sterimol/B4: 7.23135	Sterimol/L: 15.8199

Surface and Volume Properties
Accessible surface: 505.033	Positive charged surface: 313.135	Negative charged surface: 180.827	Volume: 259.375
Hydrophobic surface: 462.848	Hydrophilic surface: 42.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.