MMsINC Database Search


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MMsINC code: MMs02694984

Type: Neutral
Formula: C₁₈H₁₉FN₂O₄

SMILES:

Fc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H19FN2O4/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)20-17-10-14(21(23)24)6-9-16(17)19/h4-10,12H,3,11H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.198 kcal/mol

Physical Properties
Molecular Weight: 346.358 g/mol	logS: -6.53648	SlogP: 4.2649	Reactive groups: 0

Topological Properties
Globularity: 0.0258066	Sterimol/B1: 2.49932	Sterimol/B2: 4.57451	Sterimol/B3: 4.82781
Sterimol/B4: 4.87199	Sterimol/L: 19.4682

Surface and Volume Properties
Accessible surface: 610.916	Positive charged surface: 330.212	Negative charged surface: 280.704	Volume: 316
Hydrophobic surface: 435.814	Hydrophilic surface: 175.102

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.