MMsINC Database Search


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MMsINC code: MMs00104824

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

o1c(ccc1\C=N\c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17NO3/c1-21-16-7-3-14(4-8-16)19-12-11-18(23-19)13-20-15-5-9-17(22-2)10-6-15/h3-13H,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8677 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.55713	SlogP: 4.7144	Reactive groups: 0

Topological Properties
Globularity: 0.013904	Sterimol/B1: 2.80126	Sterimol/B2: 3.27422	Sterimol/B3: 3.46272
Sterimol/B4: 5.79218	Sterimol/L: 21.267

Surface and Volume Properties
Accessible surface: 595.39	Positive charged surface: 399.698	Negative charged surface: 195.692	Volume: 306.125
Hydrophobic surface: 549.517	Hydrophilic surface: 45.873

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.