MMsINC Database Search


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MMsINC code: MMs02257826

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19FN2O3/c19-14-8-6-13(7-9-14)11-16(18(23)24)21-17(22)15(20)10-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20H2,(H,21,22)(H,23,24)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5507 kcal/mol

Physical Properties
Molecular Weight: 330.359 g/mol	logS: -3.40403	SlogP: 1.50754	Reactive groups: 0

Topological Properties
Globularity: 0.12015	Sterimol/B1: 3.38741	Sterimol/B2: 4.12288	Sterimol/B3: 5.64309
Sterimol/B4: 6.01044	Sterimol/L: 14.3013

Surface and Volume Properties
Accessible surface: 567.228	Positive charged surface: 312.226	Negative charged surface: 255.002	Volume: 311.5
Hydrophobic surface: 407.481	Hydrophilic surface: 159.747

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.