MMsINC Database Search


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MMsINC code: MMs00592079

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1c2c(ccc(OC(=O)c3cc(C)c([N+](=O)[O-])cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C18H13NO6/c1-10-8-17(20)25-16-9-13(4-5-14(10)16)24-18(21)12-3-6-15(19(22)23)11(2)7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.5 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -6.16616	SlogP: 3.44472	Reactive groups: 0

Topological Properties
Globularity: 0.0548279	Sterimol/B1: 2.34763	Sterimol/B2: 2.54466	Sterimol/B3: 4.87014
Sterimol/B4: 5.63685	Sterimol/L: 17.7197

Surface and Volume Properties
Accessible surface: 562.306	Positive charged surface: 268.701	Negative charged surface: 293.605	Volume: 295.25
Hydrophobic surface: 393.256	Hydrophilic surface: 169.05

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.