MMsINC Database Search


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MMsINC code: MMs00622298

Type: Neutral
Formula: C₁₄H₁₁NO₆

SMILES:

O(CC(=O)c1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO6/c16-10-3-6-12(13(17)7-10)14(18)8-21-11-4-1-9(2-5-11)15(19)20/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1496 kcal/mol

Physical Properties
Molecular Weight: 289.243 g/mol	logS: -3.60084	SlogP: 2.2677	Reactive groups: 0

Topological Properties
Globularity: 0.00538045	Sterimol/B1: 2.27757	Sterimol/B2: 2.46958	Sterimol/B3: 3.27743
Sterimol/B4: 5.19464	Sterimol/L: 16.9852

Surface and Volume Properties
Accessible surface: 502.773	Positive charged surface: 246.66	Negative charged surface: 256.112	Volume: 244.625
Hydrophobic surface: 289.056	Hydrophilic surface: 213.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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.