MMsINC Database Search


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MMsINC code: MMs01475360

Type: Neutral
Formula: C₁₉H₁₈N₂O₈

SMILES:

O(C)c1cc(C(OCC(=O)Nc2cc(ccc2)C(=O)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H18N2O8/c1-11(22)12-5-4-6-13(7-12)20-18(23)10-29-19(24)14-8-16(27-2)17(28-3)9-15(14)21(25)26/h4-9H,10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.932 kcal/mol

Physical Properties
Molecular Weight: 402.359 g/mol	logS: -4.9663	SlogP: 2.6101	Reactive groups: 0

Topological Properties
Globularity: 0.0371667	Sterimol/B1: 3.02409	Sterimol/B2: 3.15313	Sterimol/B3: 4.44957
Sterimol/B4: 7.9271	Sterimol/L: 18.8684

Surface and Volume Properties
Accessible surface: 673.037	Positive charged surface: 418.362	Negative charged surface: 254.675	Volume: 349.375
Hydrophobic surface: 470.02	Hydrophilic surface: 203.017

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.