MMsINC Database Search


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MMsINC code: MMs00005330

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

OC(=O)c1ccccc1-c1ccccc1

InChI:

InChI=1/C13H10O2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3847 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.78066	SlogP: 3.0518	Reactive groups: 0

Topological Properties
Globularity: 0.0925826	Sterimol/B1: 3.00729	Sterimol/B2: 3.03611	Sterimol/B3: 4.08549
Sterimol/B4: 5.35388	Sterimol/L: 12.131

Surface and Volume Properties
Accessible surface: 395.281	Positive charged surface: 221.793	Negative charged surface: 171.132	Volume: 194.125
Hydrophobic surface: 322.001	Hydrophilic surface: 73.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00005331
ACROSORGANICS-ZINC00155990