MMsINC Database Search


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MMsINC code: MMs00005100

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

Oc1cc(ccc1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0377 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.09574	SlogP: 2.6232	Reactive groups: 0

Topological Properties
Globularity: 0.0454233	Sterimol/B1: 2.73494	Sterimol/B2: 2.79818	Sterimol/B3: 3.55731
Sterimol/B4: 5.21698	Sterimol/L: 12.1965

Surface and Volume Properties
Accessible surface: 401.007	Positive charged surface: 216.367	Negative charged surface: 184.64	Volume: 193.375
Hydrophobic surface: 314.588	Hydrophilic surface: 86.419

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.