MMsINC Database Search


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MMsINC code: MMs00592015

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.761 kcal/mol

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

Topological Properties
Globularity: 0.0514276	Sterimol/B1: 2.97901	Sterimol/B2: 4.09378	Sterimol/B3: 4.25462
Sterimol/B4: 5.03555	Sterimol/L: 17.2064

Surface and Volume Properties
Accessible surface: 566.239	Positive charged surface: 270.142	Negative charged surface: 296.097	Volume: 294.375
Hydrophobic surface: 396.532	Hydrophilic surface: 169.707

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.