MMsINC Database Search


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MMsINC code: MMs00305271

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(OCCOC(C)C)=O

InChI:

InChI=1/C17H22N2O5/c1-10(2)23-8-9-24-16(21)14-11(3)18-17(22)19-15(14)12-4-6-13(20)7-5-12/h4-7,10,15,20H,8-9H2,1-3H3,(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)=32.004 kcal/mol

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

Topological Properties
Globularity: 0.216789	Sterimol/B1: 2.51613	Sterimol/B2: 3.93749	Sterimol/B3: 4.52581
Sterimol/B4: 9.63879	Sterimol/L: 13.6704

Surface and Volume Properties
Accessible surface: 579.416	Positive charged surface: 382.768	Negative charged surface: 196.648	Volume: 317
Hydrophobic surface: 364.813	Hydrophilic surface: 214.603

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.