MMsINC Database Search


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MMsINC code: MMs02542979

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C17H13NO2/c1-11-5-4-6-12(9-11)16-10-14(17(19)20)13-7-2-3-8-15(13)18-16/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2337 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -5.07237	SlogP: 2.57372	Reactive groups: 0

Topological Properties
Globularity: 0.0255018	Sterimol/B1: 2.51401	Sterimol/B2: 3.0535	Sterimol/B3: 3.30296
Sterimol/B4: 7.44262	Sterimol/L: 14.1581

Surface and Volume Properties
Accessible surface: 493.014	Positive charged surface: 239.589	Negative charged surface: 243.645	Volume: 254
Hydrophobic surface: 393.2	Hydrophilic surface: 99.814

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

MMs02542978
OAKWOOD-ZINC00406388