MMsINC Database Search


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MMsINC code: MMs01524892

Type: Neutral
Formula: C₁₇H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)c1cc(OC)cc(OC)c1)C

InChI:

InChI=1/C17H18FNO3/c1-11(12-4-6-14(18)7-5-12)19-17(20)13-8-15(21-2)10-16(9-13)22-3/h4-11H,1-3H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5117 kcal/mol

Physical Properties
Molecular Weight: 303.333 g/mol	logS: -4.02186	SlogP: 3.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0490442	Sterimol/B1: 2.22392	Sterimol/B2: 2.54616	Sterimol/B3: 4.95955
Sterimol/B4: 7.30863	Sterimol/L: 16.1317

Surface and Volume Properties
Accessible surface: 562.514	Positive charged surface: 359.741	Negative charged surface: 202.773	Volume: 290
Hydrophobic surface: 487.405	Hydrophilic surface: 75.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.