MMsINC Database Search


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MMsINC code: MMs01876011

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1c2c(C3CC1(NC(=O)C3C(=O)N1CCOCC1)C)cccc2

InChI:

InChI=1/C17H20N2O4/c1-17-10-12(11-4-2-3-5-13(11)23-17)14(15(20)18-17)16(21)19-6-8-22-9-7-19/h2-5,12,14H,6-10H2,1H3,(H,18,20)/t12-,14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9005 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.51458	SlogP: 0.8737	Reactive groups: 0

Topological Properties
Globularity: 0.100723	Sterimol/B1: 2.19844	Sterimol/B2: 3.21093	Sterimol/B3: 4.86582
Sterimol/B4: 8.91984	Sterimol/L: 13.8956

Surface and Volume Properties
Accessible surface: 515.636	Positive charged surface: 349.895	Negative charged surface: 165.741	Volume: 292.875
Hydrophobic surface: 400.658	Hydrophilic surface: 114.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.