MMsINC Database Search


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MMsINC code: MMs02251460

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(O)c1ccccc1

InChI:

InChI=1/C15H13NO5/c17-14(12-4-2-1-3-5-12)15(18)21-10-11-6-8-13(9-7-11)16(19)20/h1-9,14,17H,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7866 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.1222	SlogP: 2.7335	Reactive groups: 0

Topological Properties
Globularity: 0.098927	Sterimol/B1: 2.49498	Sterimol/B2: 3.35703	Sterimol/B3: 3.74668
Sterimol/B4: 7.01874	Sterimol/L: 14.4492

Surface and Volume Properties
Accessible surface: 521.321	Positive charged surface: 246.005	Negative charged surface: 275.316	Volume: 258.5
Hydrophobic surface: 360.779	Hydrophilic surface: 160.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.