MMsINC Database Search


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MMsINC code: MMs01702954

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O1CCN(CC1)C(=O)C(OC(=O)c1cc(OC)c(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H23NO6/c1-25-17-9-8-16(14-18(17)26-2)21(24)28-19(15-6-4-3-5-7-15)20(23)22-10-12-27-13-11-22/h3-9,14,19H,10-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.805 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -3.99333	SlogP: 2.5562	Reactive groups: 0

Topological Properties
Globularity: 0.134669	Sterimol/B1: 2.52475	Sterimol/B2: 4.54881	Sterimol/B3: 5.33333
Sterimol/B4: 7.33187	Sterimol/L: 17.1482

Surface and Volume Properties
Accessible surface: 659.26	Positive charged surface: 484.427	Negative charged surface: 174.833	Volume: 364.375
Hydrophobic surface: 572.492	Hydrophilic surface: 86.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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.