MMsINC Database Search


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MMsINC code: MMs01755003

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

OC(=O)C(CCC(=O)Nc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C13H16N2O5/c1-2-9(13(17)18)6-7-12(16)14-10-4-3-5-11(8-10)15(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.787 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -3.05564	SlogP: 2.4243	Reactive groups: 0

Topological Properties
Globularity: 0.0751193	Sterimol/B1: 2.20452	Sterimol/B2: 2.8049	Sterimol/B3: 4.90651
Sterimol/B4: 5.95423	Sterimol/L: 16.1402

Surface and Volume Properties
Accessible surface: 513.53	Positive charged surface: 284.238	Negative charged surface: 229.293	Volume: 253.5
Hydrophobic surface: 286.835	Hydrophilic surface: 226.695

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01755004
IBS-ZINC00554201