MMsINC Database Search


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MMsINC code: MMs00190466

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1c2c(ccc(OCC(=O)Nc3cc(ccc3)C(OCC)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.986 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.85715	SlogP: 3.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0125126	Sterimol/B1: 3.01936	Sterimol/B2: 3.07221	Sterimol/B3: 3.31257
Sterimol/B4: 7.53583	Sterimol/L: 21.1692

Surface and Volume Properties
Accessible surface: 677.527	Positive charged surface: 403.863	Negative charged surface: 273.664	Volume: 353.75
Hydrophobic surface: 495.353	Hydrophilic surface: 182.174

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.