MMsINC Database Search


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MMsINC code: MMs02808319

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

Oc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(OC(C)C)=O

InChI:

InChI=1/C19H17NO3/c1-12(2)23-19(22)16-11-18(13-6-5-7-14(21)10-13)20-17-9-4-3-8-15(16)17/h3-12,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5888 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.0428	SlogP: 4.1726	Reactive groups: 0

Topological Properties
Globularity: 0.0360769	Sterimol/B1: 2.50505	Sterimol/B2: 3.04723	Sterimol/B3: 4.32947
Sterimol/B4: 9.89314	Sterimol/L: 15.0406

Surface and Volume Properties
Accessible surface: 575.592	Positive charged surface: 334.684	Negative charged surface: 228.924	Volume: 299.5
Hydrophobic surface: 437.542	Hydrophilic surface: 138.05

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.