MMsINC Database Search


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MMsINC code: MMs00084841

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H18N2O3/c1-13(21)14-6-8-16(9-7-14)23-11-15(22)10-20-12-19-17-4-2-3-5-18(17)20/h2-9,12,15,22H,10-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0891 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.65304	SlogP: 2.9452	Reactive groups: 0

Topological Properties
Globularity: 0.0525183	Sterimol/B1: 2.35255	Sterimol/B2: 4.35265	Sterimol/B3: 4.42073
Sterimol/B4: 5.28574	Sterimol/L: 18.8487

Surface and Volume Properties
Accessible surface: 576.557	Positive charged surface: 347.273	Negative charged surface: 229.284	Volume: 301.875
Hydrophobic surface: 470.084	Hydrophilic surface: 106.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.