MMsINC Database Search


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MMsINC code: MMs02586937

Type: Ionized
Formula: C₁₈H₁₁NO₄-2

SMILES:

O=C([O-])c1c2c(nc(-c3ccccc3)c1CC(=O)[O-])cccc2

InChI:

InChI=1/C18H13NO4/c20-15(21)10-13-16(18(22)23)12-8-4-5-9-14(12)19-17(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6323 kcal/mol

Physical Properties
Molecular Weight: 305.289 g/mol	logS: -4.88977	SlogP: 0.55767	Reactive groups: 0

Topological Properties
Globularity: 0.103613	Sterimol/B1: 3.46734	Sterimol/B2: 3.5158	Sterimol/B3: 4.36425
Sterimol/B4: 6.30207	Sterimol/L: 14.1843

Surface and Volume Properties
Accessible surface: 502.317	Positive charged surface: 220.877	Negative charged surface: 275.815	Volume: 278.875
Hydrophobic surface: 346.099	Hydrophilic surface: 156.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02586936
OTAVA-ZINC05011060