MMsINC Database Search


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MMsINC code: MMs02749572

Type: Neutral
Formula: C₁₈H₁₅NO₇

SMILES:

O1\C(\c2c(cc([N+](=O)[O-])cc2)C1=O)=C/c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H15NO7/c1-23-15-7-10(8-16(24-2)17(15)25-3)6-14-12-5-4-11(19(21)22)9-13(12)18(20)26-14/h4-9H,1-3H3/b14-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.084 kcal/mol

Physical Properties
Molecular Weight: 357.318 g/mol	logS: -5.48986	SlogP: 3.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0162364	Sterimol/B1: 2.32769	Sterimol/B2: 2.50821	Sterimol/B3: 3.4154
Sterimol/B4: 8.88764	Sterimol/L: 17.6468

Surface and Volume Properties
Accessible surface: 576.772	Positive charged surface: 367.434	Negative charged surface: 209.338	Volume: 310.25
Hydrophobic surface: 424.187	Hydrophilic surface: 152.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.