MMsINC Database Search


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MMsINC code: MMs00700156

Type: Neutral
Formula: C₁₄H₁₇FN₂O₄

SMILES:

Fc1cc(OC)ccc1CN1CCNC(=O)C1CC(O)=O

InChI:

InChI=1/C14H17FN2O4/c1-21-10-3-2-9(11(15)6-10)8-17-5-4-16-14(20)12(17)7-13(18)19/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,20)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.707 kcal/mol

Physical Properties
Molecular Weight: 296.298 g/mol	logS: -1.80086	SlogP: 0.8758	Reactive groups: 0

Topological Properties
Globularity: 0.154234	Sterimol/B1: 2.94308	Sterimol/B2: 4.50994	Sterimol/B3: 4.61584
Sterimol/B4: 5.04565	Sterimol/L: 14.4271

Surface and Volume Properties
Accessible surface: 488.099	Positive charged surface: 349.585	Negative charged surface: 138.514	Volume: 263.875
Hydrophobic surface: 340.207	Hydrophilic surface: 147.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.