MMsINC Database Search


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MMsINC code: MMs02791524

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OCc1ccccc1-c1cc(ccc1)C=O

InChI:

InChI=1/C14H12O2/c15-9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-16/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1251 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.58839	SlogP: 2.9248	Reactive groups: 1

Topological Properties
Globularity: 0.0895359	Sterimol/B1: 3.01692	Sterimol/B2: 3.0288	Sterimol/B3: 3.4017
Sterimol/B4: 6.06188	Sterimol/L: 12.8636

Surface and Volume Properties
Accessible surface: 428.676	Positive charged surface: 249.93	Negative charged surface: 174.562	Volume: 212.875
Hydrophobic surface: 311.733	Hydrophilic surface: 116.943

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.