MMsINC Database Search


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MMsINC code: MMs00618902

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)\C=N\O

InChI:

InChI=1/C18H19NO3/c1-18(2,3)15-8-6-14(7-9-15)17(20)22-16-10-4-13(5-11-16)12-19-21/h4-12,21H,1-3H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.015 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.33985	SlogP: 4.0114	Reactive groups: 0

Topological Properties
Globularity: 0.0435975	Sterimol/B1: 2.19202	Sterimol/B2: 3.14107	Sterimol/B3: 3.96876
Sterimol/B4: 4.87046	Sterimol/L: 19.1134

Surface and Volume Properties
Accessible surface: 571.834	Positive charged surface: 343.834	Negative charged surface: 228	Volume: 298.125
Hydrophobic surface: 393.082	Hydrophilic surface: 178.752

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.