MMsINC Database Search


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MMsINC code: MMs00538412

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2c(C=C(C(=O)NC(CC(OCC)=O)c3ccc(OC)cc3)C1=O)cccc2

InChI:

InChI=1/C22H21NO6/c1-3-28-20(24)13-18(14-8-10-16(27-2)11-9-14)23-21(25)17-12-15-6-4-5-7-19(15)29-22(17)26/h4-12,18H,3,13H2,1-2H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2955 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.38874	SlogP: 2.9038	Reactive groups: 1

Topological Properties
Globularity: 0.0528196	Sterimol/B1: 2.33486	Sterimol/B2: 2.40617	Sterimol/B3: 5.0753
Sterimol/B4: 11.5408	Sterimol/L: 18.0586

Surface and Volume Properties
Accessible surface: 674.67	Positive charged surface: 435.1	Negative charged surface: 239.57	Volume: 370.125
Hydrophobic surface: 534.812	Hydrophilic surface: 139.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.