MMsINC Database Search


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MMsINC code: MMs02815928

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(Cc1cccnc1)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.38 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -3.84173	SlogP: 3.6388	Reactive groups: 0

Topological Properties
Globularity: 0.136508	Sterimol/B1: 2.4191	Sterimol/B2: 3.3292	Sterimol/B3: 4.3959
Sterimol/B4: 8.82373	Sterimol/L: 15.7222

Surface and Volume Properties
Accessible surface: 576.322	Positive charged surface: 347.909	Negative charged surface: 228.413	Volume: 310.75
Hydrophobic surface: 511.152	Hydrophilic surface: 65.17

Pharmacophoric Properties
Hydrogen bond donors: 1	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.