MMsINC Database Search


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MMsINC code: MMs01412297

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CC(OCC(=O)Nc1cc(OC)ccc1)=O)c1ccccc1

InChI:

InChI=1/C17H17NO5/c1-21-15-9-5-6-13(10-15)18-16(19)11-23-17(20)12-22-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.388 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.89024	SlogP: 2.2559	Reactive groups: 1

Topological Properties
Globularity: 0.0113296	Sterimol/B1: 2.04787	Sterimol/B2: 3.65938	Sterimol/B3: 3.99832
Sterimol/B4: 4.14501	Sterimol/L: 21.4374

Surface and Volume Properties
Accessible surface: 601.466	Positive charged surface: 384.678	Negative charged surface: 216.788	Volume: 296.25
Hydrophobic surface: 490.84	Hydrophilic surface: 110.626

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