MMsINC Database Search


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MMsINC code: MMs00427209

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OCC)c(OCC(OCC)=O)cc1

InChI:

InChI=1/C20H21NO6/c1-3-24-17-11-13(9-10-16(17)26-12-18(22)25-4-2)20-21-19(23)14-7-5-6-8-15(14)27-20/h5-11,20H,3-4,12H2,1-2H3,(H,21,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.104 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.54221	SlogP: 2.9437	Reactive groups: 1

Topological Properties
Globularity: 0.0404096	Sterimol/B1: 2.33585	Sterimol/B2: 3.46451	Sterimol/B3: 4.09337
Sterimol/B4: 9.79253	Sterimol/L: 20.6142

Surface and Volume Properties
Accessible surface: 676.06	Positive charged surface: 439.914	Negative charged surface: 236.146	Volume: 347.875
Hydrophobic surface: 504.718	Hydrophilic surface: 171.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.