MMsINC Database Search


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MMsINC code: MMs01358961

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)N

InChI:

InChI=1/C17H16N2O4/c18-15(20)11-23-16(21)10-19-17(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5427 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.64412	SlogP: 1.1119	Reactive groups: 1

Topological Properties
Globularity: 0.00297411	Sterimol/B1: 2.37484	Sterimol/B2: 2.37572	Sterimol/B3: 3.43913
Sterimol/B4: 5.85099	Sterimol/L: 20.7042

Surface and Volume Properties
Accessible surface: 579.696	Positive charged surface: 316.361	Negative charged surface: 252.263	Volume: 292
Hydrophobic surface: 379.14	Hydrophilic surface: 200.556

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