MMsINC Database Search


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MMsINC code: MMs02792045

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1cc(N=C=O)ccc1

InChI:

InChI=1/C16H13NO3/c18-11-17-15-3-1-2-14(10-15)13-7-4-12(5-8-13)6-9-16(19)20/h1-5,7-8,10H,6,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7202 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -3.91481	SlogP: 2.00337	Reactive groups: 1

Topological Properties
Globularity: 0.0401489	Sterimol/B1: 2.46748	Sterimol/B2: 2.56322	Sterimol/B3: 3.73038
Sterimol/B4: 5.48434	Sterimol/L: 17.6839

Surface and Volume Properties
Accessible surface: 508.823	Positive charged surface: 264.637	Negative charged surface: 240.768	Volume: 255.875
Hydrophobic surface: 315.719	Hydrophilic surface: 193.104

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

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Parent related molecule:

MMs02792044
PUBCHEM-ZINC01258392