MMsINC Database Search


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MMsINC code: MMs03263078

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CCCCC)c1cc(O)c(cc1)/C(=N\O)/Cc1ccccc1

InChI:

InChI=1/C19H23NO3/c1-2-3-7-12-23-16-10-11-17(19(21)14-16)18(20-22)13-15-8-5-4-6-9-15/h4-6,8-11,14,21-22H,2-3,7,12-13H2,1H3/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5505 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.58223	SlogP: 4.38217	Reactive groups: 0

Topological Properties
Globularity: 0.0396975	Sterimol/B1: 3.30531	Sterimol/B2: 3.50083	Sterimol/B3: 3.82991
Sterimol/B4: 6.5428	Sterimol/L: 18.7705

Surface and Volume Properties
Accessible surface: 611.921	Positive charged surface: 420.902	Negative charged surface: 191.019	Volume: 321.5
Hydrophobic surface: 485.328	Hydrophilic surface: 126.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.