MMsINC Database Search


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MMsINC code: MMs00655161

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])cc(cc1OCC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9224 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.37709	SlogP: 3.6514	Reactive groups: 1

Topological Properties
Globularity: 0.0239478	Sterimol/B1: 2.29381	Sterimol/B2: 2.43626	Sterimol/B3: 3.00187
Sterimol/B4: 10.152	Sterimol/L: 15.0615

Surface and Volume Properties
Accessible surface: 524.084	Positive charged surface: 297.574	Negative charged surface: 226.51	Volume: 277.875
Hydrophobic surface: 368.045	Hydrophilic surface: 156.039

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.