MMsINC Database Search


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MMsINC code: MMs01230769

Type: Ionized
Formula: C₁₆H₁₁N₂O₄-

SMILES:

O=C1Nc2c(N(C1)C(=O)c1ccccc1C(=O)[O-])cccc2

InChI:

InChI=1/C16H12N2O4/c19-14-9-18(13-8-4-3-7-12(13)17-14)15(20)10-5-1-2-6-11(10)16(21)22/h1-8H,9H2,(H,17,19)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1923 kcal/mol

Physical Properties
Molecular Weight: 295.274 g/mol	logS: -3.82966	SlogP: 0.649	Reactive groups: 0

Topological Properties
Globularity: 0.128472	Sterimol/B1: 2.48178	Sterimol/B2: 4.82893	Sterimol/B3: 4.84839
Sterimol/B4: 5.81575	Sterimol/L: 14.3833

Surface and Volume Properties
Accessible surface: 481.022	Positive charged surface: 237.748	Negative charged surface: 243.275	Volume: 263.5
Hydrophobic surface: 309.513	Hydrophilic surface: 171.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01230768
ENAMINE-ZINC00446486