MMsINC Database Search


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MMsINC code: MMs00767471

Type: Ionized
Formula: C₁₆H₁₀NO₄-

SMILES:

O=C1N(C\C=C\C(=O)[O-])C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H11NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-8H,9H2,(H,18,19)/p-1/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7147 kcal/mol

Physical Properties
Molecular Weight: 280.259 g/mol	logS: -4.57472	SlogP: 0.7419	Reactive groups: 0

Topological Properties
Globularity: 0.091928	Sterimol/B1: 2.54742	Sterimol/B2: 3.56971	Sterimol/B3: 3.86956
Sterimol/B4: 7.31254	Sterimol/L: 13.8408

Surface and Volume Properties
Accessible surface: 474.057	Positive charged surface: 228.051	Negative charged surface: 236.031	Volume: 250.875
Hydrophobic surface: 285.767	Hydrophilic surface: 188.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00767470
CHEMBRIDGE-ZINC04280219