MMsINC Database Search


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MMsINC code: MMs01486899

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)NC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C16H20N2O5/c19-13-8-4-5-11(9-13)15(21)23-10-14(20)18-16(22)17-12-6-2-1-3-7-12/h4-5,8-9,12,19H,1-3,6-7,10H2,(H2,17,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8178 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.2769	SlogP: 1.7075	Reactive groups: 0

Topological Properties
Globularity: 0.0204039	Sterimol/B1: 2.5384	Sterimol/B2: 2.74721	Sterimol/B3: 3.72904
Sterimol/B4: 5.84035	Sterimol/L: 20.1841

Surface and Volume Properties
Accessible surface: 589.883	Positive charged surface: 397.782	Negative charged surface: 192.1	Volume: 299.125
Hydrophobic surface: 405.08	Hydrophilic surface: 184.803

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.