MMsINC Database Search


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MMsINC code: MMs00577523

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

o1c2c(cc(O)cc2-c2ccc(cc2[N+](=O)[O-])C)c(C(OCC)=O)c1C

InChI:

InChI=1/C19H17NO6/c1-4-25-19(22)17-11(3)26-18-14(8-12(21)9-15(17)18)13-6-5-10(2)7-16(13)20(23)24/h5-9,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6128 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -7.18112	SlogP: 4.50714	Reactive groups: 0

Topological Properties
Globularity: 0.0754815	Sterimol/B1: 3.30789	Sterimol/B2: 4.18588	Sterimol/B3: 4.96605
Sterimol/B4: 6.76668	Sterimol/L: 17.792

Surface and Volume Properties
Accessible surface: 612.151	Positive charged surface: 342.235	Negative charged surface: 263.974	Volume: 319.75
Hydrophobic surface: 442.111	Hydrophilic surface: 170.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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.