MMsINC Database Search


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MMsINC code: MMs02900449

Type: Neutral
Formula: C₁₅H₁₃NO₆

SMILES:

Oc1cc(O)cc(O)c1C(=O)CCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13NO6/c17-11-7-13(19)15(14(20)8-11)12(18)6-3-9-1-4-10(5-2-9)16(21)22/h1-2,4-5,7-8,17,19-20H,3,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3129 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -3.10546	SlogP: 2.52707	Reactive groups: 0

Topological Properties
Globularity: 0.0590086	Sterimol/B1: 2.49722	Sterimol/B2: 3.56461	Sterimol/B3: 4.8311
Sterimol/B4: 4.90926	Sterimol/L: 16.423

Surface and Volume Properties
Accessible surface: 516.494	Positive charged surface: 272.626	Negative charged surface: 243.868	Volume: 261.75
Hydrophobic surface: 281.17	Hydrophilic surface: 235.324

Pharmacophoric Properties
Hydrogen bond donors: 3	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.