MMsINC Database Search


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MMsINC code: MMs01640496

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

o1c2c(nc1/C(=C/c1ccc(OCCC(C)C)cc1)/CC(O)=O)cccc2

InChI:

InChI=1/C22H23NO4/c1-15(2)11-12-26-18-9-7-16(8-10-18)13-17(14-21(24)25)22-23-19-5-3-4-6-20(19)27-22/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,25)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3219 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.59114	SlogP: 5.268	Reactive groups: 0

Topological Properties
Globularity: 0.0225739	Sterimol/B1: 2.8441	Sterimol/B2: 3.91795	Sterimol/B3: 4.80521
Sterimol/B4: 5.40849	Sterimol/L: 21.1106

Surface and Volume Properties
Accessible surface: 662.364	Positive charged surface: 416.843	Negative charged surface: 245.522	Volume: 358.875
Hydrophobic surface: 502.792	Hydrophilic surface: 159.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01640497
ENAMINE-ZINC05798234