MMsINC Database Search


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MMsINC code: MMs00123255

Type: Neutral
Formula: C₁₈H₁₅FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

InChI=1/C18H15FN2O3/c1-2-21-14-10-6-3-7-11(14)16(22)15(18(21)24)17(23)20-13-9-5-4-8-12(13)19/h3-10,22H,2H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3352 kcal/mol

Physical Properties
Molecular Weight: 326.327 g/mol	logS: -4.41149	SlogP: 3.1	Reactive groups: 0

Topological Properties
Globularity: 0.0220357	Sterimol/B1: 2.10148	Sterimol/B2: 2.29543	Sterimol/B3: 3.38936
Sterimol/B4: 8.05588	Sterimol/L: 16.1312

Surface and Volume Properties
Accessible surface: 535.609	Positive charged surface: 300.167	Negative charged surface: 235.441	Volume: 291.375
Hydrophobic surface: 430.231	Hydrophilic surface: 105.378

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.