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MMsINC code: MMs01841059

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C15H20N2O5/c1-2-3-5-11(15(19)20)8-9-14(18)16-12-6-4-7-13(10-12)17(21)22/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7013 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -4.08608	SlogP: 3.2045	Reactive groups: 0

Topological Properties
Globularity: 0.0426193	Sterimol/B1: 3.00726	Sterimol/B2: 3.80038	Sterimol/B3: 4.34481
Sterimol/B4: 4.38186	Sterimol/L: 19.6904

Surface and Volume Properties
Accessible surface: 573.383	Positive charged surface: 343.163	Negative charged surface: 230.22	Volume: 286.5
Hydrophobic surface: 351.989	Hydrophilic surface: 221.394

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

MMs01841060
IBS-ZINC02353255