MMsINC Database Search


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MMsINC code: MMs02710255

Type: Ionized
Formula: C₁₈H₁₁N₂O₃-

SMILES:

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

InChI:

InChI=1/C18H12N2O3/c19-10-14-1-5-15(6-2-14)16(11-20)9-13-3-7-17(8-4-13)23-12-18(21)22/h1-9H,12H2,(H,21,22)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7626 kcal/mol

Physical Properties
Molecular Weight: 303.297 g/mol	logS: -4.67672	SlogP: 1.75117	Reactive groups: 0

Topological Properties
Globularity: 0.0261847	Sterimol/B1: 2.63303	Sterimol/B2: 2.74123	Sterimol/B3: 4.87803
Sterimol/B4: 5.1939	Sterimol/L: 19.9262

Surface and Volume Properties
Accessible surface: 566.802	Positive charged surface: 271.915	Negative charged surface: 294.887	Volume: 289.375
Hydrophobic surface: 322.038	Hydrophilic surface: 244.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02710254
PUBCHEM-ZINC00583121