MMsINC Database Search


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MMsINC code: MMs02196801

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O1c2cc(OCC)ccc2C=C(NC(=O)c2cc(OC)c(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.803 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -5.25537	SlogP: 2.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0196187	Sterimol/B1: 2.88327	Sterimol/B2: 4.43081	Sterimol/B3: 4.5754
Sterimol/B4: 4.98181	Sterimol/L: 21.4703

Surface and Volume Properties
Accessible surface: 650.821	Positive charged surface: 436.767	Negative charged surface: 214.053	Volume: 337
Hydrophobic surface: 507.984	Hydrophilic surface: 142.837

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.