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MMsINC code: MMs01442562

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C21H19NO6/c1-26-14-8-10-17(18(11-14)27-2)22-19(23)12-28-21(25)16-9-7-13-5-3-4-6-15(13)20(16)24/h3-11,24H,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.533 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.37973	SlogP: 3.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0117535	Sterimol/B1: 1.96946	Sterimol/B2: 2.54857	Sterimol/B3: 3.47398
Sterimol/B4: 8.68961	Sterimol/L: 20.2412

Surface and Volume Properties
Accessible surface: 655.718	Positive charged surface: 443.72	Negative charged surface: 202.9	Volume: 351
Hydrophobic surface: 529.048	Hydrophilic surface: 126.67

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.