MMsINC Database Search


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MMsINC code: MMs01586582

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(CC(=O)c1c(C(OCC)=O)c([nH]c1C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O6/c1-4-24-17(21)16-11(3)18-10(2)15(16)14(20)9-25-13-7-5-12(6-8-13)19(22)23/h5-8,18H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5594 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -4.10368	SlogP: 2.97814	Reactive groups: 0

Topological Properties
Globularity: 0.0884432	Sterimol/B1: 2.47903	Sterimol/B2: 3.64052	Sterimol/B3: 4.33192
Sterimol/B4: 10.3616	Sterimol/L: 17.0268

Surface and Volume Properties
Accessible surface: 615.667	Positive charged surface: 322.031	Negative charged surface: 293.636	Volume: 313.375
Hydrophobic surface: 407.19	Hydrophilic surface: 208.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.