MMsINC Database Search


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MMsINC code: MMs02604636

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)c2cc(C(OCC(C)C)=O)c(nc12)C

InChI:

InChI=1/C19H19NO4/c1-10(2)9-23-19(22)14-8-15-17(21)13-6-5-11(3)7-16(13)24-18(15)20-12(14)4/h5-8,10H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5286 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.95955	SlogP: 3.84794	Reactive groups: 0

Topological Properties
Globularity: 0.0188103	Sterimol/B1: 2.69079	Sterimol/B2: 3.54055	Sterimol/B3: 4.16888
Sterimol/B4: 6.39798	Sterimol/L: 18.2173

Surface and Volume Properties
Accessible surface: 593.386	Positive charged surface: 378.692	Negative charged surface: 214.694	Volume: 309.375
Hydrophobic surface: 461.643	Hydrophilic surface: 131.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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.