MMsINC Database Search


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MMsINC code: MMs00842259

Type: Neutral
Formula: C₁₈H₁₆FNO₃

SMILES:

Fc1ccccc1CN1c2c(cccc2)C2(OCCCO2)C1=O

InChI:

InChI=1/C18H16FNO3/c19-15-8-3-1-6-13(15)12-20-16-9-4-2-7-14(16)18(17(20)21)22-10-5-11-23-18/h1-4,6-9H,5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6422 kcal/mol

Physical Properties
Molecular Weight: 313.328 g/mol	logS: -4.35811	SlogP: 3.5401	Reactive groups: 0

Topological Properties
Globularity: 0.14697	Sterimol/B1: 3.05187	Sterimol/B2: 4.55274	Sterimol/B3: 4.62014
Sterimol/B4: 6.5865	Sterimol/L: 12.8712

Surface and Volume Properties
Accessible surface: 508.815	Positive charged surface: 321.081	Negative charged surface: 187.734	Volume: 286.625
Hydrophobic surface: 472.091	Hydrophilic surface: 36.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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.