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MMsINC code: MMs00349303

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1)C1N(CCNCCO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H22N2O5/c1-11(21)14-15(12-4-3-5-13(10-12)24-2)19(17(23)16(14)22)8-6-18-7-9-20/h3-5,10,15,18,20,22H,6-9H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2792 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -1.71684	SlogP: 0.657	Reactive groups: 1

Topological Properties
Globularity: 0.106844	Sterimol/B1: 3.8003	Sterimol/B2: 3.89703	Sterimol/B3: 4.49867
Sterimol/B4: 8.66955	Sterimol/L: 15.7363

Surface and Volume Properties
Accessible surface: 585.928	Positive charged surface: 439.767	Negative charged surface: 146.161	Volume: 314.375
Hydrophobic surface: 404.564	Hydrophilic surface: 181.364

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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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