MMsINC Database Search


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MMsINC code: MMs01948754

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)CN1c2c(cc(OC)cc2)C(NC(=O)C)C1=O

InChI:

InChI=1/C18H17FN2O3/c1-11(22)20-17-15-9-14(24-2)7-8-16(15)21(18(17)23)10-12-3-5-13(19)6-4-12/h3-9,17H,10H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9069 kcal/mol

Physical Properties
Molecular Weight: 328.343 g/mol	logS: -3.89657	SlogP: 2.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0948355	Sterimol/B1: 2.42506	Sterimol/B2: 3.40839	Sterimol/B3: 3.6578
Sterimol/B4: 10.7007	Sterimol/L: 14.3149

Surface and Volume Properties
Accessible surface: 557.654	Positive charged surface: 344.665	Negative charged surface: 212.988	Volume: 303.625
Hydrophobic surface: 466.553	Hydrophilic surface: 91.101

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.