MMsINC Database Search


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MMsINC code: MMs02986683

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)C[N+](=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-2-20-16-10-14(11-17(18)19)8-9-15(16)21-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7456 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -4.31502	SlogP: 3.9738	Reactive groups: 1

Topological Properties
Globularity: 0.0747939	Sterimol/B1: 2.24419	Sterimol/B2: 3.67266	Sterimol/B3: 3.7128
Sterimol/B4: 8.83202	Sterimol/L: 16.3131

Surface and Volume Properties
Accessible surface: 556.144	Positive charged surface: 320.957	Negative charged surface: 235.187	Volume: 276.625
Hydrophobic surface: 428.724	Hydrophilic surface: 127.42

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.