MMsINC Database Search


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MMsINC code: MMs02284528

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1C(CC(=C)C1=O)c1ccc(OCCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H19NO5/c1-14-13-19(28-22(14)26)15-7-9-16(10-8-15)27-12-4-11-23-20(24)17-5-2-3-6-18(17)21(23)25/h2-3,5-10,19H,1,4,11-13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0679 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -4.89953	SlogP: 3.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0383476	Sterimol/B1: 2.15109	Sterimol/B2: 3.19862	Sterimol/B3: 4.52484
Sterimol/B4: 6.34783	Sterimol/L: 21.1124

Surface and Volume Properties
Accessible surface: 657.172	Positive charged surface: 369.43	Negative charged surface: 287.742	Volume: 353
Hydrophobic surface: 471.959	Hydrophilic surface: 185.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.