MMsINC Database Search


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MMsINC code: MMs01442927

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C21H19NO5/c1-26-16-9-6-14(7-10-16)12-22-19(23)13-27-21(25)18-11-8-15-4-2-3-5-17(15)20(18)24/h2-11,24H,12-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4831 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.27339	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.0203681	Sterimol/B1: 2.78334	Sterimol/B2: 3.09407	Sterimol/B3: 4.62894
Sterimol/B4: 5.33069	Sterimol/L: 22.8155

Surface and Volume Properties
Accessible surface: 660.256	Positive charged surface: 415.742	Negative charged surface: 233.842	Volume: 343.625
Hydrophobic surface: 525.029	Hydrophilic surface: 135.227

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.