MMsINC Database Search


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MMsINC code: MMs00490867

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2C)cc1

InChI:

InChI=1/C19H19NO3/c1-4-23-19(22)18-13(3)20(16-8-6-5-7-12(16)2)17-10-9-14(21)11-15(17)18/h5-11,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5632 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.2135	SlogP: 4.12964	Reactive groups: 0

Topological Properties
Globularity: 0.140818	Sterimol/B1: 2.7077	Sterimol/B2: 3.4162	Sterimol/B3: 5.01942
Sterimol/B4: 8.31429	Sterimol/L: 15.3648

Surface and Volume Properties
Accessible surface: 570.804	Positive charged surface: 345.992	Negative charged surface: 220.235	Volume: 306
Hydrophobic surface: 462.282	Hydrophilic surface: 108.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.