MMsINC Database Search


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MMsINC code: MMs00624115

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)C1CCCN(C1)C(=O)\C=C\c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C17H20N2O5/c1-2-24-17(21)14-7-5-11-18(12-14)16(20)10-9-13-6-3-4-8-15(13)19(22)23/h3-4,6,8-10,14H,2,5,7,11-12H2,1H3/b10-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5561 kcal/mol

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

Topological Properties
Globularity: 0.0302221	Sterimol/B1: 2.41353	Sterimol/B2: 2.83665	Sterimol/B3: 3.2361
Sterimol/B4: 9.96152	Sterimol/L: 14.5498

Surface and Volume Properties
Accessible surface: 589.197	Positive charged surface: 344.083	Negative charged surface: 245.114	Volume: 309.375
Hydrophobic surface: 427.075	Hydrophilic surface: 162.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.