MMsINC Database Search


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MMsINC code: MMs02689684

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

O1\C(\c2c(cc([N+](=O)[O-])cc2)C1=O)=C/c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H13NO6/c1-22-14-6-3-10(8-16(14)23-2)7-15-12-5-4-11(18(20)21)9-13(12)17(19)24-15/h3-9H,1-2H3/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.241 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -5.43948	SlogP: 3.2805	Reactive groups: 0

Topological Properties
Globularity: 0.00739024	Sterimol/B1: 2.40561	Sterimol/B2: 2.63224	Sterimol/B3: 2.74578
Sterimol/B4: 7.57185	Sterimol/L: 17.2393

Surface and Volume Properties
Accessible surface: 553.408	Positive charged surface: 320.155	Negative charged surface: 233.252	Volume: 286.875
Hydrophobic surface: 398.643	Hydrophilic surface: 154.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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.