MMsINC Database Search


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MMsINC code: MMs00721590

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C12H14N2O5/c1-8(6-12(16)17)5-11(15)13-9-3-2-4-10(7-9)14(18)19/h2-4,7-8H,5-6H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5258 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.85387	SlogP: 2.0342	Reactive groups: 0

Topological Properties
Globularity: 0.0498381	Sterimol/B1: 1.969	Sterimol/B2: 4.38712	Sterimol/B3: 4.54784
Sterimol/B4: 4.873	Sterimol/L: 15.396

Surface and Volume Properties
Accessible surface: 485.218	Positive charged surface: 260.223	Negative charged surface: 224.994	Volume: 234.375
Hydrophobic surface: 258.669	Hydrophilic surface: 226.549

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

MMs00721591
CHEMBRIDGE-ZINC02828420