MMsINC Database Search


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MMsINC code: MMs01439408

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C21H19NO6/c1-26-15-8-6-14(7-9-15)10-11-22-20(24)13-27-21(25)19-12-17(23)16-4-2-3-5-18(16)28-19/h2-9,12H,10-11,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5378 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.24108	SlogP: 2.05627	Reactive groups: 1

Topological Properties
Globularity: 0.0209538	Sterimol/B1: 2.74107	Sterimol/B2: 3.52151	Sterimol/B3: 4.6883
Sterimol/B4: 7.01771	Sterimol/L: 21.8937

Surface and Volume Properties
Accessible surface: 685.006	Positive charged surface: 425.059	Negative charged surface: 259.947	Volume: 351.25
Hydrophobic surface: 536.167	Hydrophilic surface: 148.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.