MMsINC Database Search


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MMsINC code: MMs02569037

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1c2c(cccc2)/C(=N/CC2OCCC2)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO3/c1-23-16-10-8-15(9-11-16)21-13-19(22-14-17-5-4-12-24-17)18-6-2-3-7-20(18)25-21/h2-3,6-11,13,17H,4-5,12,14H2,1H3/b22-19-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.104 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.38866	SlogP: 4.0968	Reactive groups: 0

Topological Properties
Globularity: 0.0199388	Sterimol/B1: 3.08933	Sterimol/B2: 3.14359	Sterimol/B3: 3.44441
Sterimol/B4: 8.45198	Sterimol/L: 18.6917

Surface and Volume Properties
Accessible surface: 603.216	Positive charged surface: 417.566	Negative charged surface: 185.65	Volume: 328.625
Hydrophobic surface: 564.664	Hydrophilic surface: 38.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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.