MMsINC Database Search


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MMsINC code: MMs02685909

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C17H20N2O5/c1-2-24-17(21)14-8-10-18(11-9-14)16(20)7-6-13-4-3-5-15(12-13)19(22)23/h3-7,12,14H,2,8-11H2,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7826 kcal/mol

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

Topological Properties
Globularity: 0.039443	Sterimol/B1: 2.52858	Sterimol/B2: 4.17515	Sterimol/B3: 4.74676
Sterimol/B4: 4.82359	Sterimol/L: 20.479

Surface and Volume Properties
Accessible surface: 602.643	Positive charged surface: 354.228	Negative charged surface: 248.415	Volume: 310.875
Hydrophobic surface: 431	Hydrophilic surface: 171.643

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.