MMsINC Database Search


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MMsINC code: MMs00051872

Type: Neutral
Formula: C₁₃H₁₀O

SMILES:

O=Cc1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1277 kcal/mol

Physical Properties
Molecular Weight: 182.222 g/mol	logS: -3.81737	SlogP: 3.1661	Reactive groups: 1

Topological Properties
Globularity: 7.16704e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10356	Sterimol/B3: 3.73814
Sterimol/B4: 4.75894	Sterimol/L: 12.893

Surface and Volume Properties
Accessible surface: 391.818	Positive charged surface: 191.513	Negative charged surface: 189.234	Volume: 190
Hydrophobic surface: 329.564	Hydrophilic surface: 62.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.