MMsINC Database Search


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MMsINC code: MMs01446306

Type: Neutral
Formula: C₁₉H₁₈N₂O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cccc([N+](=O)[O-])c1C)C

InChI:

InChI=1/C19H18N2O7/c1-11-14(4-3-5-15(11)21(24)25)19(23)28-12(2)18(22)20-9-13-6-7-16-17(8-13)27-10-26-16/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.831 kcal/mol

Physical Properties
Molecular Weight: 386.36 g/mol	logS: -4.94009	SlogP: 2.76002	Reactive groups: 0

Topological Properties
Globularity: 0.0439337	Sterimol/B1: 2.02584	Sterimol/B2: 3.94221	Sterimol/B3: 4.10515
Sterimol/B4: 6.75881	Sterimol/L: 21.123

Surface and Volume Properties
Accessible surface: 645.298	Positive charged surface: 370.013	Negative charged surface: 275.285	Volume: 338.625
Hydrophobic surface: 430.064	Hydrophilic surface: 215.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.