MMsINC Database Search


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MMsINC code: MMs00489168

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

o1c(ccc1C(=O)NCCc1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H17NO3/c22-19(16-9-5-2-6-10-16)17-11-12-18(24-17)20(23)21-14-13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4386 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.33768	SlogP: 3.48307	Reactive groups: 0

Topological Properties
Globularity: 0.0355026	Sterimol/B1: 3.61252	Sterimol/B2: 3.65078	Sterimol/B3: 5.06249
Sterimol/B4: 6.78535	Sterimol/L: 17.616

Surface and Volume Properties
Accessible surface: 603.525	Positive charged surface: 324.997	Negative charged surface: 278.528	Volume: 313.125
Hydrophobic surface: 519.574	Hydrophilic surface: 83.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.