MMsINC Database Search


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MMsINC code: MMs00622633

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C17H20N2O5/c1-2-24-17(21)14-9-11-18(12-10-14)16(20)8-5-13-3-6-15(7-4-13)19(22)23/h3-8,14H,2,9-12H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9977 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.76531	SlogP: 2.4097	Reactive groups: 0

Topological Properties
Globularity: 0.0348906	Sterimol/B1: 2.50669	Sterimol/B2: 4.13723	Sterimol/B3: 4.63909
Sterimol/B4: 5.29079	Sterimol/L: 20.3933

Surface and Volume Properties
Accessible surface: 598.681	Positive charged surface: 349.499	Negative charged surface: 249.182	Volume: 308.625
Hydrophobic surface: 427.205	Hydrophilic surface: 171.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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.