MMsINC Database Search


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MMsINC code: MMs01259442

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCCC1COc1ccc(cc1)C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C20H21NO5/c22-20(21-11-14-3-8-18-19(10-14)26-13-25-18)15-4-6-16(7-5-15)24-12-17-2-1-9-23-17/h3-8,10,17H,1-2,9,11-13H2,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4511 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.99941	SlogP: 3.1695	Reactive groups: 0

Topological Properties
Globularity: 0.037449	Sterimol/B1: 2.49791	Sterimol/B2: 3.14688	Sterimol/B3: 4.49055
Sterimol/B4: 8.66644	Sterimol/L: 19.5989

Surface and Volume Properties
Accessible surface: 648.974	Positive charged surface: 440.1	Negative charged surface: 208.874	Volume: 336
Hydrophobic surface: 530.522	Hydrophilic surface: 118.452

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.