MMsINC Database Search


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MMsINC code: MMs00121903

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\c1cc(ccc1)CO

InChI:

InChI=1/C21H17NO3/c23-15-17-5-4-8-19(13-17)22-14-16-9-11-20(12-10-16)25-21(24)18-6-2-1-3-7-18/h1-14,23H,15H2/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1088 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.1947	SlogP: 4.4151	Reactive groups: 0

Topological Properties
Globularity: 0.0221296	Sterimol/B1: 2.64269	Sterimol/B2: 3.3254	Sterimol/B3: 3.91081
Sterimol/B4: 5.00001	Sterimol/L: 20.7941

Surface and Volume Properties
Accessible surface: 631.958	Positive charged surface: 367.003	Negative charged surface: 264.955	Volume: 326.5
Hydrophobic surface: 520.332	Hydrophilic surface: 111.626

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.