MMsINC Database Search


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MMsINC code: MMs02087733

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃

SMILES:

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

InChI:

InChI=1/C14H19FN2O3/c1-9(2)8-16-12(14(19)20)7-13(18)17-11-5-3-4-10(15)6-11/h3-6,9,12,16H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1716 kcal/mol

Physical Properties
Molecular Weight: 282.315 g/mol	logS: -2.2574	SlogP: 1.8531	Reactive groups: 0

Topological Properties
Globularity: 0.0859693	Sterimol/B1: 2.37478	Sterimol/B2: 3.3826	Sterimol/B3: 3.47221
Sterimol/B4: 8.32212	Sterimol/L: 14.2787

Surface and Volume Properties
Accessible surface: 529.854	Positive charged surface: 338.005	Negative charged surface: 191.849	Volume: 267.625
Hydrophobic surface: 367.51	Hydrophilic surface: 162.344

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.