MMsINC Database Search


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MMsINC code: MMs02544737

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

Oc1ccc(cc1)-c1cc(ccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8486 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.45542	SlogP: 2.8717	Reactive groups: 1

Topological Properties
Globularity: 0.0028742	Sterimol/B1: 2.10575	Sterimol/B2: 2.24404	Sterimol/B3: 2.48973
Sterimol/B4: 6.0216	Sterimol/L: 13.4377

Surface and Volume Properties
Accessible surface: 403.865	Positive charged surface: 206.772	Negative charged surface: 186.022	Volume: 196.875
Hydrophobic surface: 290.249	Hydrophilic surface: 113.616

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