MMsINC Database Search


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MMsINC code: MMs00529541

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H19NO6/c1-21-15-7-12(8-16(22-2)17(15)23-3)18(20)19-9-11-4-5-13-14(6-11)25-10-24-13/h4-8H,9-10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.68 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.40515	SlogP: 2.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0512197	Sterimol/B1: 2.10513	Sterimol/B2: 3.03253	Sterimol/B3: 4.54752
Sterimol/B4: 8.3505	Sterimol/L: 17.1849

Surface and Volume Properties
Accessible surface: 620.771	Positive charged surface: 473.017	Negative charged surface: 147.755	Volume: 317.75
Hydrophobic surface: 498.866	Hydrophilic surface: 121.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.