MMsINC Database Search


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MMsINC code: MMs00754769

Type: Tautomer
Formula: C₁₆H₁₃NO₄

SMILES:

O=C(\C=C(\O)/Cc1ccccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C16H13NO4/c18-14(11-16(19)12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17(20)21/h1-9,11,18H,10H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.99 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.48929	SlogP: 3.46207	Reactive groups: 1

Topological Properties
Globularity: 0.164722	Sterimol/B1: 3.4078	Sterimol/B2: 4.62763	Sterimol/B3: 4.68906
Sterimol/B4: 6.05592	Sterimol/L: 13.5968

Surface and Volume Properties
Accessible surface: 490.481	Positive charged surface: 234.361	Negative charged surface: 256.12	Volume: 257.875
Hydrophobic surface: 367.421	Hydrophilic surface: 123.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00754765
CHEMBRIDGE-ZINC03832879