MMsINC Database Search


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MMsINC code: MMs02668517

Type: Neutral
Formula: C₁₀H₁₂FNO

SMILES:

Fc1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C10H12FNO/c1-2-4-10(13)12-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6628 kcal/mol

Physical Properties
Molecular Weight: 181.21 g/mol	logS: -2.6063	SlogP: 2.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0293547	Sterimol/B1: 2.66896	Sterimol/B2: 2.89234	Sterimol/B3: 3.83459
Sterimol/B4: 3.9268	Sterimol/L: 13.4488

Surface and Volume Properties
Accessible surface: 393.243	Positive charged surface: 242.989	Negative charged surface: 150.254	Volume: 178.5
Hydrophobic surface: 327.62	Hydrophilic surface: 65.623

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