MMsINC Database Search


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MMsINC code: MMs01739286

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(=O)C(c2ccc([N+](=O)[O-])cc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.926 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -5.70919	SlogP: 3.5264	Reactive groups: 1

Topological Properties
Globularity: 0.0367966	Sterimol/B1: 2.20026	Sterimol/B2: 2.76598	Sterimol/B3: 3.6702
Sterimol/B4: 6.6193	Sterimol/L: 18.8075

Surface and Volume Properties
Accessible surface: 567.96	Positive charged surface: 273.124	Negative charged surface: 294.836	Volume: 296.625
Hydrophobic surface: 409.691	Hydrophilic surface: 158.269

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.