MMsINC Database Search


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MMsINC code: MMs02793975

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O(C(=O)COc1cc(C)c([N+](=O)[O-])cc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H15NO7/c1-11-9-14(7-8-15(11)18(21)22)24-10-16(19)25-13-5-3-12(4-6-13)17(20)23-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.905 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -4.90819	SlogP: 2.67422	Reactive groups: 0

Topological Properties
Globularity: 0.0284404	Sterimol/B1: 2.34153	Sterimol/B2: 3.31332	Sterimol/B3: 3.94791
Sterimol/B4: 6.03763	Sterimol/L: 20.7302

Surface and Volume Properties
Accessible surface: 603.37	Positive charged surface: 337.25	Negative charged surface: 266.12	Volume: 301.75
Hydrophobic surface: 443.638	Hydrophilic surface: 159.732

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.