MMsINC Database Search


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MMsINC code: MMs01472969

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1ccc(cc1O)C

InChI:

InChI=1/C17H16FNO4/c1-11-2-7-14(15(20)8-11)17(22)23-10-16(21)19-9-12-3-5-13(18)6-4-12/h2-8,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1642 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -4.11403	SlogP: 2.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0280066	Sterimol/B1: 2.91311	Sterimol/B2: 3.62768	Sterimol/B3: 3.66501
Sterimol/B4: 5.47354	Sterimol/L: 19.9052

Surface and Volume Properties
Accessible surface: 588.298	Positive charged surface: 344.537	Negative charged surface: 243.761	Volume: 290.375
Hydrophobic surface: 456.229	Hydrophilic surface: 132.069

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.