MMsINC Database Search


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MMsINC code: MMs02087734

Type: Neutral
Formula: C₁₃H₁₇FN₂O₃

SMILES:

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

InChI:

InChI=1/C13H17FN2O3/c1-2-6-15-11(13(18)19)8-12(17)16-10-5-3-4-9(14)7-10/h3-5,7,11,15H,2,6,8H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3958 kcal/mol

Physical Properties
Molecular Weight: 268.288 g/mol	logS: -2.05563	SlogP: 1.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0818168	Sterimol/B1: 2.30173	Sterimol/B2: 3.31075	Sterimol/B3: 3.88228
Sterimol/B4: 8.33197	Sterimol/L: 14.0573

Surface and Volume Properties
Accessible surface: 512.86	Positive charged surface: 321.565	Negative charged surface: 191.295	Volume: 248.375
Hydrophobic surface: 362.538	Hydrophilic surface: 150.322

Pharmacophoric Properties
Hydrogen bond donors: 4	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.