MMsINC Database Search


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MMsINC code: MMs01580830

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1ccc(cc1)CCNC(=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C17H16FNO4/c18-14-6-4-12(5-7-14)8-9-19-16(21)11-23-17(22)13-2-1-3-15(20)10-13/h1-7,10,20H,8-9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6716 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -3.70158	SlogP: 2.04697	Reactive groups: 0

Topological Properties
Globularity: 0.0275773	Sterimol/B1: 2.5609	Sterimol/B2: 3.56708	Sterimol/B3: 3.70389
Sterimol/B4: 5.96376	Sterimol/L: 20.1089

Surface and Volume Properties
Accessible surface: 589.058	Positive charged surface: 337.468	Negative charged surface: 251.59	Volume: 291.875
Hydrophobic surface: 448.568	Hydrophilic surface: 140.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.