MMsINC Database Search


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MMsINC code: MMs02377270

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C(=O)CCCCCNC(=O)C(C)=C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N2O5/c1-12(2)16(20)17-11-5-3-4-6-15(19)23-14-9-7-13(8-10-14)18(21)22/h7-10H,1,3-6,11H2,2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3091 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.69425	SlogP: 2.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0259764	Sterimol/B1: 2.03755	Sterimol/B2: 3.3365	Sterimol/B3: 3.87601
Sterimol/B4: 5.67073	Sterimol/L: 21.6419

Surface and Volume Properties
Accessible surface: 620.496	Positive charged surface: 347.564	Negative charged surface: 272.932	Volume: 303.5
Hydrophobic surface: 426.141	Hydrophilic surface: 194.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.