MMsINC Database Search


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MMsINC code: MMs01676258

Type: Neutral
Formula: C₁₉H₁₃NO₆

SMILES:

o1c(ccc1C(Oc1ccc(cc1)C(=O)C)=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H13NO6/c1-12(21)13-4-8-16(9-5-13)25-19(22)18-11-10-17(26-18)14-2-6-15(7-3-14)20(23)24/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.915 kcal/mol

Physical Properties
Molecular Weight: 351.314 g/mol	logS: -6.74819	SlogP: 4.2766	Reactive groups: 0

Topological Properties
Globularity: 0.0261545	Sterimol/B1: 2.72646	Sterimol/B2: 3.90622	Sterimol/B3: 4.32169
Sterimol/B4: 6.11095	Sterimol/L: 20.7797

Surface and Volume Properties
Accessible surface: 599.325	Positive charged surface: 274.764	Negative charged surface: 324.561	Volume: 310.125
Hydrophobic surface: 434.991	Hydrophilic surface: 164.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.