MMsINC Database Search


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MMsINC code: MMs03731606

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O1C(C2OC(OCC2O)C)C(N=C1c1ccccc1)CO

InChI:

InChI=1/C15H19NO5/c1-9-19-8-12(18)14(20-9)13-11(7-17)16-15(21-13)10-5-3-2-4-6-10/h2-6,9,11-14,17-18H,7-8H2,1H3/t9-,11+,12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0588 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.2472	SlogP: 0.3152	Reactive groups: 0

Topological Properties
Globularity: 0.0946317	Sterimol/B1: 2.51937	Sterimol/B2: 4.58847	Sterimol/B3: 5.22753
Sterimol/B4: 5.31504	Sterimol/L: 14.8806

Surface and Volume Properties
Accessible surface: 511.806	Positive charged surface: 359.598	Negative charged surface: 152.209	Volume: 272.625
Hydrophobic surface: 372.93	Hydrophilic surface: 138.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.