MMsINC Database Search


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MMsINC code: MMs01671919

Type: Neutral
Formula: C₂₂H₁₉NO₆

SMILES:

O(c1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1O)c1ccccc1

InChI:

InChI=1/C22H19NO6/c1-27-16-11-12-19(24)17(13-16)22(26)28-14-21(25)23-18-9-5-6-10-20(18)29-15-7-3-2-4-8-15/h2-13,24H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.308 kcal/mol

Physical Properties
Molecular Weight: 393.395 g/mol	logS: -5.23418	SlogP: 3.9886	Reactive groups: 0

Topological Properties
Globularity: 0.0242299	Sterimol/B1: 3.34595	Sterimol/B2: 3.56658	Sterimol/B3: 4.06855
Sterimol/B4: 7.42094	Sterimol/L: 20.6376

Surface and Volume Properties
Accessible surface: 683.71	Positive charged surface: 435.235	Negative charged surface: 248.474	Volume: 364.5
Hydrophobic surface: 555.194	Hydrophilic surface: 128.516

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.