MMsINC Database Search


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MMsINC code: MMs03377596

Type: Ionized
Formula: C₁₆H₁₂NO₃-

SMILES:

O=C([O-])CCc1ccccc1-c1cc(N=C=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1276 kcal/mol

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

Topological Properties
Globularity: 0.199094	Sterimol/B1: 3.40899	Sterimol/B2: 3.44698	Sterimol/B3: 4.71546
Sterimol/B4: 7.93882	Sterimol/L: 13.7467

Surface and Volume Properties
Accessible surface: 497.497	Positive charged surface: 255.319	Negative charged surface: 241.077	Volume: 255.75
Hydrophobic surface: 305.811	Hydrophilic surface: 191.686

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:

MMs03377595
PUBCHEM-ZINC05764152