MMsINC Database Search


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MMsINC code: MMs02578789

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1c2c(cc(OC)cc2)/C(=N/CC(O)C)/C=C1c1ccccc1

InChI:

InChI=1/C19H19NO3/c1-13(21)12-20-17-11-19(14-6-4-3-5-7-14)23-18-9-8-15(22-2)10-16(17)18/h3-11,13,21H,12H2,1-2H3/b20-17+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.877 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.81831	SlogP: 3.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0217965	Sterimol/B1: 2.1911	Sterimol/B2: 2.60657	Sterimol/B3: 3.36744
Sterimol/B4: 11.0322	Sterimol/L: 15.7441

Surface and Volume Properties
Accessible surface: 578.253	Positive charged surface: 374.811	Negative charged surface: 203.442	Volume: 305.875
Hydrophobic surface: 490.061	Hydrophilic surface: 88.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.