MMsINC Database Search


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MMsINC code: MMs00701594

Type: Neutral
Formula: C₁₉H₁₈N₂O₇

SMILES:

O(C)c1ccccc1NC(=O)CCC(OCC(=O)c1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C19H18N2O7/c1-27-17-8-3-2-7-15(17)20-18(23)9-10-19(24)28-12-16(22)13-5-4-6-14(11-13)21(25)26/h2-8,11H,9-10,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.12 kcal/mol

Physical Properties
Molecular Weight: 386.36 g/mol	logS: -4.69884	SlogP: 2.7482	Reactive groups: 1

Topological Properties
Globularity: 0.00792776	Sterimol/B1: 2.38217	Sterimol/B2: 2.54977	Sterimol/B3: 3.35203
Sterimol/B4: 7.24729	Sterimol/L: 22.3915

Surface and Volume Properties
Accessible surface: 674.073	Positive charged surface: 384.992	Negative charged surface: 289.081	Volume: 341.25
Hydrophobic surface: 470.763	Hydrophilic surface: 203.31

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.