MMsINC Database Search


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MMsINC code: MMs01739463

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1C=C(C(=O)c2c1c1OCCCOc1cc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H13NO6/c20-16-13-6-7-15-18(24-9-1-8-23-15)17(13)25-10-14(16)11-2-4-12(5-3-11)19(21)22/h2-7,10H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.817 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -5.50088	SlogP: 3.3723	Reactive groups: 1

Topological Properties
Globularity: 0.0359714	Sterimol/B1: 2.33543	Sterimol/B2: 3.99807	Sterimol/B3: 4.05599
Sterimol/B4: 4.9753	Sterimol/L: 17.6803

Surface and Volume Properties
Accessible surface: 544.543	Positive charged surface: 293.549	Negative charged surface: 250.994	Volume: 290.875
Hydrophobic surface: 412.818	Hydrophilic surface: 131.725

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.