MMsINC Database Search


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MMsINC code: MMs01657246

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

o1cccc1CN(C(=O)COC(=O)c1ccc(O)cc1O)C=1CCCCC=1

InChI:

InChI=1/C20H21NO6/c22-15-8-9-17(18(23)11-15)20(25)27-13-19(24)21(12-16-7-4-10-26-16)14-5-2-1-3-6-14/h4-5,7-11,22-23H,1-3,6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.248 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.8298	SlogP: 3.6007	Reactive groups: 0

Topological Properties
Globularity: 0.0662597	Sterimol/B1: 2.23218	Sterimol/B2: 2.6832	Sterimol/B3: 4.95724
Sterimol/B4: 8.89987	Sterimol/L: 16.9341

Surface and Volume Properties
Accessible surface: 629.188	Positive charged surface: 388.008	Negative charged surface: 241.18	Volume: 344.625
Hydrophobic surface: 455.088	Hydrophilic surface: 174.1

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.