MMsINC Database Search


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MMsINC code: MMs00054864

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C)c1cc(ccc1)-c1ccc(cc1)C=O

InChI:

InChI=1/C14H12O2/c1-16-14-4-2-3-13(9-14)12-7-5-11(10-15)6-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2573 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.86775	SlogP: 3.1747	Reactive groups: 1

Topological Properties
Globularity: 0.00472312	Sterimol/B1: 2.37464	Sterimol/B2: 2.37546	Sterimol/B3: 2.71987
Sterimol/B4: 5.59135	Sterimol/L: 14.3998

Surface and Volume Properties
Accessible surface: 432.558	Positive charged surface: 252.051	Negative charged surface: 169.436	Volume: 214.25
Hydrophobic surface: 360.029	Hydrophilic surface: 72.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.