MMsINC Database Search


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MMsINC code: MMs01635438

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CCC(OCC(=O)Nc1cc(OC)ccc1)=O)c1ccccc1OC

InChI:

InChI=1/C19H21NO6/c1-23-15-7-5-6-14(12-15)20-18(21)13-26-19(22)10-11-25-17-9-4-3-8-16(17)24-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.292 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.82254	SlogP: 2.6546	Reactive groups: 1

Topological Properties
Globularity: 0.00986397	Sterimol/B1: 2.00027	Sterimol/B2: 3.74474	Sterimol/B3: 4.72025
Sterimol/B4: 5.20906	Sterimol/L: 22.7944

Surface and Volume Properties
Accessible surface: 673.487	Positive charged surface: 472.755	Negative charged surface: 200.732	Volume: 336.25
Hydrophobic surface: 562.898	Hydrophilic surface: 110.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.