MMsINC Database Search


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MMsINC code: MMs01978717

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C)c1c2C=C(CCNC(=O)C3CC3)C(=O)Nc2c(OC)cc1

InChI:

InChI=1/C17H20N2O4/c1-22-13-5-6-14(23-2)15-12(13)9-11(17(21)19-15)7-8-18-16(20)10-3-4-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3544 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.68889	SlogP: 1.9556	Reactive groups: 0

Topological Properties
Globularity: 0.0402093	Sterimol/B1: 2.43258	Sterimol/B2: 3.57849	Sterimol/B3: 3.58501
Sterimol/B4: 8.81027	Sterimol/L: 17.64

Surface and Volume Properties
Accessible surface: 592.822	Positive charged surface: 438.601	Negative charged surface: 154.222	Volume: 303.875
Hydrophobic surface: 435.518	Hydrophilic surface: 157.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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.