MMsINC Database Search


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MMsINC code: MMs00728807

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C(C(=O)NC(Cc1ccc(O)cc1)C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C19H21NO5/c1-13(25-16-6-4-3-5-7-16)18(22)20-17(19(23)24-2)12-14-8-10-15(21)11-9-14/h3-11,13,17,21H,12H2,1-2H3,(H,20,22)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8077 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.81063	SlogP: 2.05997	Reactive groups: 0

Topological Properties
Globularity: 0.0836604	Sterimol/B1: 3.48468	Sterimol/B2: 4.1636	Sterimol/B3: 4.77273
Sterimol/B4: 8.73712	Sterimol/L: 15.5126

Surface and Volume Properties
Accessible surface: 616.204	Positive charged surface: 387.241	Negative charged surface: 228.963	Volume: 330.625
Hydrophobic surface: 480.805	Hydrophilic surface: 135.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.