MMsINC Database Search


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MMsINC code: MMs00620913

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)C1CCCN(C1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C17H20N2O5/c1-2-24-17(21)14-6-4-10-18(12-14)16(20)9-8-13-5-3-7-15(11-13)19(22)23/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3/b9-8+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7946 kcal/mol

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

Topological Properties
Globularity: 0.0309893	Sterimol/B1: 2.46733	Sterimol/B2: 3.08565	Sterimol/B3: 3.1431
Sterimol/B4: 10.0399	Sterimol/L: 15.895

Surface and Volume Properties
Accessible surface: 592.747	Positive charged surface: 342.913	Negative charged surface: 249.834	Volume: 308.875
Hydrophobic surface: 424.844	Hydrophilic surface: 167.903

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.