MMsINC Database Search


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MMsINC code: MMs02447957

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(NC=O)CCc1c2c(OC)c(OC)c(O)c1

InChI:

InChI=1/C20H21NO6/c1-25-17-7-5-12-13(9-15(17)23)14(21-10-22)6-4-11-8-16(24)19(26-2)20(27-3)18(11)12/h5,7-10,14,24H,4,6H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.108 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.65498	SlogP: 1.89297	Reactive groups: 1

Topological Properties
Globularity: 0.229587	Sterimol/B1: 1.969	Sterimol/B2: 3.31159	Sterimol/B3: 5.54668
Sterimol/B4: 8.6763	Sterimol/L: 13.6608

Surface and Volume Properties
Accessible surface: 574.643	Positive charged surface: 439.056	Negative charged surface: 135.587	Volume: 339.875
Hydrophobic surface: 409.125	Hydrophilic surface: 165.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.