MMsINC Database Search


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MMsINC code: MMs00604410

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(cc1)CCNC(=O)c1ccccc1OC(=O)C

InChI:

InChI=1/C17H16FNO3/c1-12(20)22-16-5-3-2-4-15(16)17(21)19-11-10-13-6-8-14(18)9-7-13/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4623 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.00888	SlogP: 2.72347	Reactive groups: 0

Topological Properties
Globularity: 0.0527549	Sterimol/B1: 2.04389	Sterimol/B2: 3.55755	Sterimol/B3: 3.70022
Sterimol/B4: 8.89104	Sterimol/L: 16.2933

Surface and Volume Properties
Accessible surface: 557.038	Positive charged surface: 309.765	Negative charged surface: 247.273	Volume: 284
Hydrophobic surface: 492.529	Hydrophilic surface: 64.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.