MMsINC Database Search


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MMsINC code: MMs02703553

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

O(c1ccc(cc1)C(OCC(=O)C)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13NO6/c1-11(18)10-22-16(19)12-2-6-14(7-3-12)23-15-8-4-13(5-9-15)17(20)21/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2273 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.67826	SlogP: 3.1329	Reactive groups: 1

Topological Properties
Globularity: 0.0491694	Sterimol/B1: 2.79136	Sterimol/B2: 4.26194	Sterimol/B3: 4.54047
Sterimol/B4: 4.88402	Sterimol/L: 19.0211

Surface and Volume Properties
Accessible surface: 560.747	Positive charged surface: 278.307	Negative charged surface: 282.44	Volume: 277.625
Hydrophobic surface: 398.244	Hydrophilic surface: 162.503

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.