MMsINC Database Search


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MMsINC code: MMs01265073

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C20H23NO5/c1-5-14-6-8-16(9-7-14)21-19(22)13(2)26-20(23)15-10-17(24-3)12-18(11-15)25-4/h6-13H,5H2,1-4H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9614 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -5.18015	SlogP: 3.45017	Reactive groups: 0

Topological Properties
Globularity: 0.0299562	Sterimol/B1: 3.61996	Sterimol/B2: 3.65841	Sterimol/B3: 4.55521
Sterimol/B4: 5.86448	Sterimol/L: 21.0776

Surface and Volume Properties
Accessible surface: 664.666	Positive charged surface: 455.495	Negative charged surface: 209.171	Volume: 350
Hydrophobic surface: 532.681	Hydrophilic surface: 131.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.