MMsINC Database Search


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MMsINC code: MMs01333307

Type: Neutral
Formula: C₁₇H₂₁NO₇

SMILES:

O(C(=O)CCCC)CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C17H21NO7/c1-4-5-6-15(20)25-10-14(19)18-13-9-11(16(21)23-2)7-8-12(13)17(22)24-3/h7-9H,4-6,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5384 kcal/mol

Physical Properties
Molecular Weight: 351.355 g/mol	logS: -3.99817	SlogP: 1.9317	Reactive groups: 1

Topological Properties
Globularity: 0.0135678	Sterimol/B1: 2.89925	Sterimol/B2: 2.96886	Sterimol/B3: 6.57931
Sterimol/B4: 7.30317	Sterimol/L: 18.6698

Surface and Volume Properties
Accessible surface: 663.177	Positive charged surface: 488.03	Negative charged surface: 175.147	Volume: 325.5
Hydrophobic surface: 489.101	Hydrophilic surface: 174.076

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.