MMsINC Database Search


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MMsINC code: MMs02068437

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O1C(COC12CCCCC2)CNC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N2O5/c19-15(12-4-6-13(7-5-12)18(20)21)17-10-14-11-22-16(23-14)8-2-1-3-9-16/h4-7,14H,1-3,8-11H2,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4567 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -4.28246	SlogP: 2.4004	Reactive groups: 0

Topological Properties
Globularity: 0.052754	Sterimol/B1: 3.38675	Sterimol/B2: 3.42592	Sterimol/B3: 3.86642
Sterimol/B4: 6.06775	Sterimol/L: 17.7989

Surface and Volume Properties
Accessible surface: 562.967	Positive charged surface: 346.223	Negative charged surface: 216.745	Volume: 292.625
Hydrophobic surface: 430.148	Hydrophilic surface: 132.819

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.