MMsINC Database Search


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MMsINC code: MMs01612052

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N2C=C(C=CC2=NC(=C1)COC(=O)c1ccc(cc1)CO)C

InChI:

InChI=1/C18H16N2O4/c1-12-2-7-16-19-15(8-17(22)20(16)9-12)11-24-18(23)14-5-3-13(10-21)4-6-14/h2-9,21H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3404 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.75068	SlogP: 2.2003	Reactive groups: 0

Topological Properties
Globularity: 0.0430997	Sterimol/B1: 2.54506	Sterimol/B2: 3.65598	Sterimol/B3: 3.96715
Sterimol/B4: 6.45281	Sterimol/L: 18.236

Surface and Volume Properties
Accessible surface: 591.571	Positive charged surface: 348.23	Negative charged surface: 243.341	Volume: 300
Hydrophobic surface: 425.061	Hydrophilic surface: 166.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.