MMsINC Database Search


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MMsINC code: MMs00310577

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCOCCC)=O

InChI:

InChI=1/C17H22N2O5/c1-3-7-23-8-9-24-16(21)14-11(2)18-17(22)19-15(14)12-5-4-6-13(20)10-12/h4-6,10,15,20H,3,7-9H2,1-2H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5382 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.82723	SlogP: 2.0854	Reactive groups: 0

Topological Properties
Globularity: 0.184086	Sterimol/B1: 3.32918	Sterimol/B2: 5.55713	Sterimol/B3: 5.88167
Sterimol/B4: 6.27207	Sterimol/L: 14.4399

Surface and Volume Properties
Accessible surface: 595.216	Positive charged surface: 402.573	Negative charged surface: 192.643	Volume: 314.75
Hydrophobic surface: 399.872	Hydrophilic surface: 195.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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.