MMsINC Database Search


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MMsINC code: MMs01580758

Type: Neutral
Formula: C₁₅H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C15H18FNO3/c1-10(14(18)17-13-4-2-3-5-13)20-15(19)11-6-8-12(16)9-7-11/h6-10,13H,2-5H2,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1407 kcal/mol

Physical Properties
Molecular Weight: 279.311 g/mol	logS: -3.51729	SlogP: 2.4298	Reactive groups: 0

Topological Properties
Globularity: 0.0655008	Sterimol/B1: 2.14754	Sterimol/B2: 2.55386	Sterimol/B3: 4.28364
Sterimol/B4: 6.27056	Sterimol/L: 16.7548

Surface and Volume Properties
Accessible surface: 534.349	Positive charged surface: 324.853	Negative charged surface: 209.495	Volume: 267
Hydrophobic surface: 447.88	Hydrophilic surface: 86.469

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.