MMsINC Database Search


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MMsINC code: MMs00282936

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O1c2c(OCC1C(NC(=O)c1cc(OC)c(OC)c(OC)c1)C)cccc2

InChI:

InChI=1/C20H23NO6/c1-12(18-11-26-14-7-5-6-8-15(14)27-18)21-20(22)13-9-16(23-2)19(25-4)17(10-13)24-3/h5-10,12,18H,11H2,1-4H3,(H,21,22)/t12-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.648 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.0533	SlogP: 2.6707	Reactive groups: 0

Topological Properties
Globularity: 0.0399312	Sterimol/B1: 2.13465	Sterimol/B2: 2.13937	Sterimol/B3: 4.45466
Sterimol/B4: 8.35931	Sterimol/L: 17.5238

Surface and Volume Properties
Accessible surface: 644.096	Positive charged surface: 484.264	Negative charged surface: 159.832	Volume: 350.5
Hydrophobic surface: 558.754	Hydrophilic surface: 85.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.