MMsINC Database Search


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MMsINC code: MMs02091864

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H15NO6/c1-23-13-9-15(20)17(16(10-13)24-2)14(19)7-6-11-4-3-5-12(8-11)18(21)22/h3-10,20H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.151 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -4.49255	SlogP: 3.2137	Reactive groups: 1

Topological Properties
Globularity: 0.0873098	Sterimol/B1: 2.86215	Sterimol/B2: 3.68984	Sterimol/B3: 5.21542
Sterimol/B4: 7.14158	Sterimol/L: 18.4187

Surface and Volume Properties
Accessible surface: 577.452	Positive charged surface: 338.022	Negative charged surface: 239.43	Volume: 294.75
Hydrophobic surface: 410.15	Hydrophilic surface: 167.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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.