MMsINC Database Search


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MMsINC code: MMs02544738

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

Oc1ccc(cc1)-c1ccccc1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4327 kcal/mol

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

Topological Properties
Globularity: 0.0599156	Sterimol/B1: 2.64861	Sterimol/B2: 2.96047	Sterimol/B3: 3.52824
Sterimol/B4: 5.27837	Sterimol/L: 12.7146

Surface and Volume Properties
Accessible surface: 399.859	Positive charged surface: 215.27	Negative charged surface: 180.405	Volume: 195.5
Hydrophobic surface: 294.166	Hydrophilic surface: 105.693

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.