MMsINC Database Search


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MMsINC code: MMs01508027

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(=O)Nc1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.263 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.83113	SlogP: 3.07027	Reactive groups: 0

Topological Properties
Globularity: 0.0562384	Sterimol/B1: 2.24608	Sterimol/B2: 2.85787	Sterimol/B3: 4.89732
Sterimol/B4: 8.8978	Sterimol/L: 20.2925

Surface and Volume Properties
Accessible surface: 690.459	Positive charged surface: 535.446	Negative charged surface: 155.013	Volume: 356.375
Hydrophobic surface: 585.15	Hydrophilic surface: 105.309

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.