MMsINC Database Search


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MMsINC code: MMs02874869

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

O=C(Cc1ccccc1-c1cc(ccc1)C#N)C(=O)[O-]

InChI:

InChI=1/C16H11NO3/c17-10-11-4-3-6-12(8-11)14-7-2-1-5-13(14)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)=78.2458 kcal/mol

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

Topological Properties
Globularity: 0.233826	Sterimol/B1: 3.76469	Sterimol/B2: 4.41587	Sterimol/B3: 4.43093
Sterimol/B4: 5.89588	Sterimol/L: 12.5538

Surface and Volume Properties
Accessible surface: 466.91	Positive charged surface: 222.924	Negative charged surface: 243.203	Volume: 251.375
Hydrophobic surface: 289.962	Hydrophilic surface: 176.948

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:

MMs02874868
PUBCHEM-ZINC02135506