MMsINC Database Search


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MMsINC code: MMs00279988

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(CC(NC(OC)=O)CC)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H20N2O4/c1-3-13(18-16(20)22-2)11-23-17(21)19-15-10-6-8-12-7-4-5-9-14(12)15/h4-10,13H,3,11H2,1-2H3,(H,18,20)(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6925 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.32004	SlogP: 3.5229	Reactive groups: 0

Topological Properties
Globularity: 0.0559755	Sterimol/B1: 2.55943	Sterimol/B2: 3.50251	Sterimol/B3: 5.14846
Sterimol/B4: 6.14158	Sterimol/L: 16.7861

Surface and Volume Properties
Accessible surface: 586.605	Positive charged surface: 394.046	Negative charged surface: 182.329	Volume: 303.375
Hydrophobic surface: 471.673	Hydrophilic surface: 114.932

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