MMsINC Database Search


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MMsINC code: MMs00108262

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CC)c1ccc(-n2c3c(cc(O)cc3)c(C(=O)C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5467 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.03395	SlogP: 4.24582	Reactive groups: 0

Topological Properties
Globularity: 0.0425657	Sterimol/B1: 2.8669	Sterimol/B2: 3.94756	Sterimol/B3: 5.28923
Sterimol/B4: 5.36988	Sterimol/L: 16.4115

Surface and Volume Properties
Accessible surface: 560.666	Positive charged surface: 343.53	Negative charged surface: 211.311	Volume: 304.625
Hydrophobic surface: 442.103	Hydrophilic surface: 118.563

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.