MMsINC Database Search


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MMsINC code: MMs03224591

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

Oc1cc(ccc1C(=O)\C=C\c1ccccc1)C

InChI:

InChI=1/C16H14O2/c1-12-7-9-14(16(18)11-12)15(17)10-8-13-5-3-2-4-6-13/h2-11,18H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7529 kcal/mol

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

Topological Properties
Globularity: 0.00438851	Sterimol/B1: 2.16534	Sterimol/B2: 2.5073	Sterimol/B3: 3.02321
Sterimol/B4: 5.85262	Sterimol/L: 15.8514

Surface and Volume Properties
Accessible surface: 484.836	Positive charged surface: 256.789	Negative charged surface: 228.047	Volume: 243.125
Hydrophobic surface: 412.489	Hydrophilic surface: 72.347

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.