MMsINC Database Search


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MMsINC code: MMs01044862

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O1c2c(cccc2)C(O)=C(NC(=O)c2cc(OCC)c(OCC)cc2)C1=O

InChI:

InChI=1/C20H19NO6/c1-3-25-15-10-9-12(11-16(15)26-4-2)19(23)21-17-18(22)13-7-5-6-8-14(13)27-20(17)24/h5-11,22H,3-4H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.543 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -5.20628	SlogP: 3.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0350048	Sterimol/B1: 2.53783	Sterimol/B2: 3.61384	Sterimol/B3: 3.84803
Sterimol/B4: 8.9645	Sterimol/L: 19.0379

Surface and Volume Properties
Accessible surface: 650.009	Positive charged surface: 404	Negative charged surface: 246.01	Volume: 336.875
Hydrophobic surface: 473.128	Hydrophilic surface: 176.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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.