MMsINC Database Search


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MMsINC code: MMs01793261

Type: Neutral
Formula: C₁₉H₁₃NO₉

SMILES:

O1C=C(Oc2ccc([N+](=O)[O-])cc2)C(=O)c2c1cc(OC(=O)C)cc2OC(=O)C

InChI:

InChI=1/C19H13NO9/c1-10(21)27-14-7-15-18(16(8-14)28-11(2)22)19(23)17(9-26-15)29-13-5-3-12(4-6-13)20(24)25/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.386 kcal/mol

Physical Properties
Molecular Weight: 399.311 g/mol	logS: -5.7978	SlogP: 2.9409	Reactive groups: 1

Topological Properties
Globularity: 0.0512649	Sterimol/B1: 2.45188	Sterimol/B2: 3.41628	Sterimol/B3: 4.06042
Sterimol/B4: 9.5689	Sterimol/L: 18.4701

Surface and Volume Properties
Accessible surface: 623.844	Positive charged surface: 300.587	Negative charged surface: 323.256	Volume: 330.5
Hydrophobic surface: 439.209	Hydrophilic surface: 184.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.