MMsINC Database Search


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MMsINC code: MMs01477709

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

o1c(ccc1[N+](=O)[O-])C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C16H18N2O6/c1-4-7-17-10(2)8-12(11(17)3)13(19)9-23-16(20)14-5-6-15(24-14)18(21)22/h5-6,8H,4,7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5588 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -4.21191	SlogP: 3.32224	Reactive groups: 0

Topological Properties
Globularity: 0.0185586	Sterimol/B1: 2.47343	Sterimol/B2: 3.42596	Sterimol/B3: 3.76843
Sterimol/B4: 6.14588	Sterimol/L: 19.2751

Surface and Volume Properties
Accessible surface: 599.896	Positive charged surface: 322.41	Negative charged surface: 277.486	Volume: 305.625
Hydrophobic surface: 381.614	Hydrophilic surface: 218.282

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.