MMsINC Database Search


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MMsINC code: MMs01526450

Type: Ionized
Formula: C₁₅H₁₀NO₂-

SMILES:

O=C([O-])c1[nH]c2cc(ccc2c1)-c1ccccc1

InChI:

InChI=1/C15H11NO2/c17-15(18)14-9-12-7-6-11(8-13(12)16-14)10-4-2-1-3-5-10/h1-9,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1862 kcal/mol

Physical Properties
Molecular Weight: 236.25 g/mol	logS: -4.48393	SlogP: 2.1984	Reactive groups: 0

Topological Properties
Globularity: 0.040938	Sterimol/B1: 2.87205	Sterimol/B2: 3.02391	Sterimol/B3: 3.46146
Sterimol/B4: 4.89795	Sterimol/L: 15.4229

Surface and Volume Properties
Accessible surface: 452	Positive charged surface: 215.257	Negative charged surface: 227.091	Volume: 226.5
Hydrophobic surface: 331.719	Hydrophilic surface: 120.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01526449
ENAMINE-ZINC03748671