MMsINC Database Search


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MMsINC code: MMs00784864

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CC)c1cc(ccc1OC)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C20H19NO3/c1-3-24-19-13-14(8-12-18(19)23-2)7-10-16-11-9-15-5-4-6-17(22)20(15)21-16/h4-13,22H,3H2,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.881 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.43964	SlogP: 4.5181	Reactive groups: 0

Topological Properties
Globularity: 0.00633015	Sterimol/B1: 2.37017	Sterimol/B2: 2.45156	Sterimol/B3: 2.4852
Sterimol/B4: 8.3971	Sterimol/L: 17.8727

Surface and Volume Properties
Accessible surface: 611.9	Positive charged surface: 392.467	Negative charged surface: 214.025	Volume: 319.75
Hydrophobic surface: 508.164	Hydrophilic surface: 103.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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.