MMsINC Database Search


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MMsINC code: MMs01584484

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.157 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.50736	SlogP: 1.92507	Reactive groups: 0

Topological Properties
Globularity: 0.0606914	Sterimol/B1: 2.27624	Sterimol/B2: 4.05676	Sterimol/B3: 4.29796
Sterimol/B4: 6.97667	Sterimol/L: 21.1617

Surface and Volume Properties
Accessible surface: 669.623	Positive charged surface: 471.76	Negative charged surface: 197.862	Volume: 339.25
Hydrophobic surface: 521.429	Hydrophilic surface: 148.194

Pharmacophoric Properties
Hydrogen bond donors: 2	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.