MMsINC Database Search


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MMsINC code: MMs02087731

Type: Neutral
Formula: C₁₄H₁₇FN₂O₄

SMILES:

Fc1cc(NC(=O)CC(N2CCOCC2)C(O)=O)ccc1

InChI:

InChI=1/C14H17FN2O4/c15-10-2-1-3-11(8-10)16-13(18)9-12(14(19)20)17-4-6-21-7-5-17/h1-3,8,12H,4-7,9H2,(H,16,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2211 kcal/mol

Physical Properties
Molecular Weight: 296.298 g/mol	logS: -1.94908	SlogP: 0.9397	Reactive groups: 0

Topological Properties
Globularity: 0.13589	Sterimol/B1: 2.4464	Sterimol/B2: 3.1412	Sterimol/B3: 4.28285
Sterimol/B4: 7.0075	Sterimol/L: 14.1302

Surface and Volume Properties
Accessible surface: 500.932	Positive charged surface: 333.506	Negative charged surface: 167.427	Volume: 262.75
Hydrophobic surface: 382.974	Hydrophilic surface: 117.958

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.