MMsINC Database Search


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MMsINC code: MMs01922938

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6541 kcal/mol

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

Topological Properties
Globularity: 0.00407052	Sterimol/B1: 2.13243	Sterimol/B2: 2.51199	Sterimol/B3: 2.96466
Sterimol/B4: 5.5044	Sterimol/L: 16.243

Surface and Volume Properties
Accessible surface: 487.832	Positive charged surface: 253.158	Negative charged surface: 234.673	Volume: 242.375
Hydrophobic surface: 401.43	Hydrophilic surface: 86.402

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.