MMsINC Database Search


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MMsINC code: MMs03080565

Type: Neutral
Formula: C₁₄H₁₁NO₆

SMILES:

O(C(=O)c1ccccc1O)c1cc(ccc1)CO[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0993 kcal/mol

Physical Properties
Molecular Weight: 289.243 g/mol	logS: -4.00404	SlogP: 2.5861	Reactive groups: 1

Topological Properties
Globularity: 0.0657287	Sterimol/B1: 2.22855	Sterimol/B2: 2.99098	Sterimol/B3: 4.63152
Sterimol/B4: 6.47608	Sterimol/L: 16.0937

Surface and Volume Properties
Accessible surface: 517.262	Positive charged surface: 250.601	Negative charged surface: 266.661	Volume: 248.375
Hydrophobic surface: 334.471	Hydrophilic surface: 182.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.