MMsINC Database Search


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MMsINC code: MMs03020792

Type: Neutral
Formula: C₁₂H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)C1OC(=O)N(C1)C(=O)NCC

InChI:

InChI=1/C12H13FN2O3/c1-2-14-11(16)15-7-10(18-12(15)17)8-4-3-5-9(13)6-8/h3-6,10H,2,7H2,1H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9676 kcal/mol

Physical Properties
Molecular Weight: 252.245 g/mol	logS: -2.5014	SlogP: 2.144	Reactive groups: 0

Topological Properties
Globularity: 0.111457	Sterimol/B1: 2.20281	Sterimol/B2: 3.85738	Sterimol/B3: 4.18944
Sterimol/B4: 6.6943	Sterimol/L: 14.0315

Surface and Volume Properties
Accessible surface: 456.936	Positive charged surface: 268.715	Negative charged surface: 188.221	Volume: 223.625
Hydrophobic surface: 334.034	Hydrophilic surface: 122.902

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.