MMsINC Database Search


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MMsINC code: MMs01452052

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C20H23NO6/c1-13(20(23)21-15-8-6-5-7-9-15)27-18(22)12-14-10-16(24-2)19(26-4)17(11-14)25-3/h5-11,13H,12H2,1-4H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.003 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.30286	SlogP: 2.82527	Reactive groups: 1

Topological Properties
Globularity: 0.0420523	Sterimol/B1: 3.00498	Sterimol/B2: 3.06828	Sterimol/B3: 4.5538
Sterimol/B4: 8.6879	Sterimol/L: 20.2759

Surface and Volume Properties
Accessible surface: 691.506	Positive charged surface: 506.28	Negative charged surface: 185.226	Volume: 356.75
Hydrophobic surface: 584.885	Hydrophilic surface: 106.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.