MMsINC Database Search


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MMsINC code: MMs02374179

Type: Neutral
Formula: C₁₇H₁₅NO₇

SMILES:

O(C)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)c(cc1OC)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.006 kcal/mol

Physical Properties
Molecular Weight: 345.307 g/mol	logS: -4.37955	SlogP: 2.47007	Reactive groups: 0

Topological Properties
Globularity: 0.205549	Sterimol/B1: 2.91537	Sterimol/B2: 4.81351	Sterimol/B3: 6.16134
Sterimol/B4: 6.88785	Sterimol/L: 15.519

Surface and Volume Properties
Accessible surface: 564.23	Positive charged surface: 336.821	Negative charged surface: 227.409	Volume: 301.25
Hydrophobic surface: 353.78	Hydrophilic surface: 210.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02374180
NCID-ZINC01862426