MMsINC Database Search


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MMsINC code: MMs00456093

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C(=O)C(NC(=O)C)C)CC(=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C17H20N2O4/c1-4-12-6-5-7-13-14(8-18-16(12)13)15(21)9-23-17(22)10(2)19-11(3)20/h5-8,10,18H,4,9H2,1-3H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3522 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.57069	SlogP: 1.98077	Reactive groups: 0

Topological Properties
Globularity: 0.0199941	Sterimol/B1: 2.20606	Sterimol/B2: 2.24058	Sterimol/B3: 4.1352
Sterimol/B4: 6.49225	Sterimol/L: 19.3102

Surface and Volume Properties
Accessible surface: 591.221	Positive charged surface: 355.664	Negative charged surface: 229.998	Volume: 305.25
Hydrophobic surface: 399.58	Hydrophilic surface: 191.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.