MMsINC Database Search


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MMsINC code: MMs02078892

Type: Neutral
Formula: C₁₃H₁₇FN₂O₂

SMILES:

Fc1ccccc1NC(=O)C(=O)NCCCCC

InChI:

InChI=1/C13H17FN2O2/c1-2-3-6-9-15-12(17)13(18)16-11-8-5-4-7-10(11)14/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0815 kcal/mol

Physical Properties
Molecular Weight: 252.289 g/mol	logS: -3.61394	SlogP: 2.0706	Reactive groups: 0

Topological Properties
Globularity: 0.0158953	Sterimol/B1: 2.65296	Sterimol/B2: 2.84714	Sterimol/B3: 4.00293
Sterimol/B4: 4.03556	Sterimol/L: 18.2876

Surface and Volume Properties
Accessible surface: 509.636	Positive charged surface: 328.273	Negative charged surface: 181.363	Volume: 245.125
Hydrophobic surface: 389.442	Hydrophilic surface: 120.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.