MMsINC Database Search


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MMsINC code: MMs03494452

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

o1c2c(c3c(cc(OC)cc3)cc2)cc1

InChI:

InChI=1/C13H10O2/c1-14-10-3-4-11-9(8-10)2-5-13-12(11)6-7-15-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1825 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -4.75847	SlogP: 3.5946	Reactive groups: 0

Topological Properties
Globularity: 0.00733997	Sterimol/B1: 2.37429	Sterimol/B2: 2.37483	Sterimol/B3: 3.82242
Sterimol/B4: 5.08537	Sterimol/L: 13.2966

Surface and Volume Properties
Accessible surface: 400.4	Positive charged surface: 223.483	Negative charged surface: 158.724	Volume: 194.625
Hydrophobic surface: 377.149	Hydrophilic surface: 23.251

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.