MMsINC Database Search


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MMsINC code: MMs02993273

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O1[N+]([O-])=C(C(OCC)=O)C(C1C(OCC)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O6/c1-3-23-16(20)14-13(15(25-19(14)22)17(21)24-4-2)11-9-18-12-8-6-5-7-10(11)12/h5-9,13,15,18H,3-4H2,1-2H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3318 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -4.09616	SlogP: 1.6428	Reactive groups: 0

Topological Properties
Globularity: 0.230594	Sterimol/B1: 2.46429	Sterimol/B2: 3.12445	Sterimol/B3: 5.4212
Sterimol/B4: 10.5619	Sterimol/L: 14.3734

Surface and Volume Properties
Accessible surface: 602.735	Positive charged surface: 362.6	Negative charged surface: 236.328	Volume: 313.25
Hydrophobic surface: 398.235	Hydrophilic surface: 204.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.