MMsINC Database Search


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MMsINC code: MMs00000934

Type: Neutral
Formula: C₁₇H₁₈FNO₃

SMILES:

Fc1ccc(cc1Oc1ccccc1)C(N)CC(OCC)=O

InChI:

InChI=1/C17H18FNO3/c1-2-21-17(20)11-15(19)12-8-9-14(18)16(10-12)22-13-6-4-3-5-7-13/h3-10,15H,2,11,19H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7136 kcal/mol

Physical Properties
Molecular Weight: 303.333 g/mol	logS: -3.74479	SlogP: 3.6665	Reactive groups: 1

Topological Properties
Globularity: 0.0993662	Sterimol/B1: 2.91294	Sterimol/B2: 4.2652	Sterimol/B3: 4.69464
Sterimol/B4: 7.62586	Sterimol/L: 14.696

Surface and Volume Properties
Accessible surface: 567.46	Positive charged surface: 346.367	Negative charged surface: 221.093	Volume: 288.875
Hydrophobic surface: 467.982	Hydrophilic surface: 99.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.