MMsINC Database Search


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MMsINC code: MMs02429555

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C(\C=N\c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H13NO3/c1-11-2-4-12(5-3-11)15(18)10-17-14-8-6-13(7-9-14)16(19)20/h2-10H,1H3,(H,19,20)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -4.34474	SlogP: 1.94372	Reactive groups: 0

Topological Properties
Globularity: 0.0158882	Sterimol/B1: 2.47409	Sterimol/B2: 2.5562	Sterimol/B3: 3.21138
Sterimol/B4: 6.38258	Sterimol/L: 16.8995

Surface and Volume Properties
Accessible surface: 504.259	Positive charged surface: 246.917	Negative charged surface: 257.342	Volume: 257.375
Hydrophobic surface: 359.807	Hydrophilic surface: 144.452

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:

MMs02429554
NCID-ZINC05024082