MMsINC Database Search


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MMsINC code: MMs01474467

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(CC)C)=O)c1C

InChI:

InChI=1/C17H20N2O4/c1-4-11(2)18-14(20)10-22-17(21)15-12(3)23-19-16(15)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3618 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -4.15029	SlogP: 2.72152	Reactive groups: 0

Topological Properties
Globularity: 0.0446224	Sterimol/B1: 3.37191	Sterimol/B2: 3.46677	Sterimol/B3: 3.99083
Sterimol/B4: 8.5575	Sterimol/L: 15.1385

Surface and Volume Properties
Accessible surface: 596.587	Positive charged surface: 341.431	Negative charged surface: 255.156	Volume: 306.375
Hydrophobic surface: 458.772	Hydrophilic surface: 137.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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.