MMsINC Database Search


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MMsINC code: MMs02087727

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃

SMILES:

Fc1cc(NC(=O)CC(N(C)C)C(O)=O)ccc1

InChI:

InChI=1/C12H15FN2O3/c1-15(2)10(12(17)18)7-11(16)14-9-5-3-4-8(13)6-9/h3-6,10H,7H2,1-2H3,(H,14,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8717 kcal/mol

Physical Properties
Molecular Weight: 254.261 g/mol	logS: -1.6576	SlogP: 1.1691	Reactive groups: 0

Topological Properties
Globularity: 0.139799	Sterimol/B1: 2.71764	Sterimol/B2: 3.288	Sterimol/B3: 4.13163
Sterimol/B4: 5.70591	Sterimol/L: 13.3964

Surface and Volume Properties
Accessible surface: 459.697	Positive charged surface: 306.906	Negative charged surface: 152.791	Volume: 230.625
Hydrophobic surface: 353.997	Hydrophilic surface: 105.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.