MMsINC Database Search


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MMsINC code: MMs01444734

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCCOc1ccccc1)=O

InChI:

InChI=1/C16H15NO6/c1-21-15-8-7-12(11-14(15)17(19)20)16(18)23-10-9-22-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0722 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.45194	SlogP: 2.8392	Reactive groups: 0

Topological Properties
Globularity: 0.0381604	Sterimol/B1: 2.02424	Sterimol/B2: 2.73233	Sterimol/B3: 4.11616
Sterimol/B4: 7.65098	Sterimol/L: 17.3719

Surface and Volume Properties
Accessible surface: 577.646	Positive charged surface: 342.402	Negative charged surface: 235.244	Volume: 287
Hydrophobic surface: 455.736	Hydrophilic surface: 121.91

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.