MMsINC Database Search


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MMsINC code: MMs02875268

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

O=C(Cc1cc(ccc1)-c1cc(ccc1)C#N)C(=O)[O-]

InChI:

InChI=1/C16H11NO3/c17-10-12-4-2-6-14(8-12)13-5-1-3-11(7-13)9-15(18)16(19)20/h1-8H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6661 kcal/mol

Physical Properties
Molecular Weight: 264.26 g/mol	logS: -4.78486	SlogP: 1.08675	Reactive groups: 0

Topological Properties
Globularity: 0.0955288	Sterimol/B1: 2.34569	Sterimol/B2: 2.5503	Sterimol/B3: 5.03488
Sterimol/B4: 6.58287	Sterimol/L: 15.4517

Surface and Volume Properties
Accessible surface: 499.398	Positive charged surface: 233.151	Negative charged surface: 261.084	Volume: 249.875
Hydrophobic surface: 290.474	Hydrophilic surface: 208.924

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:

MMs02875267
PUBCHEM-ZINC02136146