MMsINC Database Search


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MMsINC code: MMs02542650

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(Cc1cc(ccc1OC)C=O)c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C16H15NO5/c1-11-3-5-16(14(7-11)17(19)20)22-10-13-8-12(9-18)4-6-15(13)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8835 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.5238	SlogP: 3.56972	Reactive groups: 1

Topological Properties
Globularity: 0.0091535	Sterimol/B1: 2.38249	Sterimol/B2: 2.51228	Sterimol/B3: 4.83147
Sterimol/B4: 6.23131	Sterimol/L: 14.9618

Surface and Volume Properties
Accessible surface: 528.8	Positive charged surface: 312.475	Negative charged surface: 216.325	Volume: 276
Hydrophobic surface: 392.643	Hydrophilic surface: 136.157

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.