MMsINC Database Search


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MMsINC code: MMs00494188

Type: Ionized
Formula: C₁₆H₁₁O₃-

SMILES:

OC(C#CC(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H12O3/c17-15(18)11-12-16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,19H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2844 kcal/mol

Physical Properties
Molecular Weight: 251.261 g/mol	logS: -4.10833	SlogP: 0.987308	Reactive groups: 0

Topological Properties
Globularity: 0.290521	Sterimol/B1: 3.37365	Sterimol/B2: 3.50757	Sterimol/B3: 4.95825
Sterimol/B4: 8.31518	Sterimol/L: 11.9312

Surface and Volume Properties
Accessible surface: 477.475	Positive charged surface: 220.847	Negative charged surface: 256.627	Volume: 246.25
Hydrophobic surface: 329.058	Hydrophilic surface: 148.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00494187
CHEMBLOCK-ZINC00077096