MMsINC Database Search


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MMsINC code: MMs00058561

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

Oc1ccccc1C(=O)\C=C\c1ccccc1C

InChI:

InChI=1/C16H14O2/c1-12-6-2-3-7-13(12)10-11-16(18)14-8-4-5-9-15(14)17/h2-11,17H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7957 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.07548	SlogP: 3.59672	Reactive groups: 1

Topological Properties
Globularity: 0.0051461	Sterimol/B1: 2.07126	Sterimol/B2: 2.13457	Sterimol/B3: 2.50266
Sterimol/B4: 6.83879	Sterimol/L: 14.7448

Surface and Volume Properties
Accessible surface: 477.044	Positive charged surface: 250.771	Negative charged surface: 226.274	Volume: 243.625
Hydrophobic surface: 405.443	Hydrophilic surface: 71.601

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.