MMsINC Database Search


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MMsINC code: MMs00310220

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C17H22N2O5/c1-10(2)23-7-8-24-16(21)14-11(3)18-17(22)19-15(14)12-5-4-6-13(20)9-12/h4-6,9-10,15,20H,7-8H2,1-3H3,(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)=31.9743 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.95267	SlogP: 2.0838	Reactive groups: 0

Topological Properties
Globularity: 0.204582	Sterimol/B1: 2.55139	Sterimol/B2: 4.15716	Sterimol/B3: 4.86372
Sterimol/B4: 9.2915	Sterimol/L: 13.9006

Surface and Volume Properties
Accessible surface: 578.807	Positive charged surface: 379.549	Negative charged surface: 199.257	Volume: 318.125
Hydrophobic surface: 364.722	Hydrophilic surface: 214.085

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.