MMsINC Database Search


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MMsINC code: MMs00625462

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)COc2ccccc2)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.915 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.91418	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0223224	Sterimol/B1: 2.63071	Sterimol/B2: 3.19913	Sterimol/B3: 5.96902
Sterimol/B4: 7.21029	Sterimol/L: 18.5214

Surface and Volume Properties
Accessible surface: 624.294	Positive charged surface: 459.5	Negative charged surface: 164.794	Volume: 320.5
Hydrophobic surface: 533.918	Hydrophilic surface: 90.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.