MMsINC Database Search


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MMsINC code: MMs01591011

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1cc(ccc1C)C

InChI:

InChI=1/C17H16O2/c1-12-3-4-13(2)15(11-12)7-10-17(19)14-5-8-16(18)9-6-14/h3-11,18H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0977 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.5494	SlogP: 3.90514	Reactive groups: 1

Topological Properties
Globularity: 0.00766746	Sterimol/B1: 1.969	Sterimol/B2: 2.5159	Sterimol/B3: 2.5811
Sterimol/B4: 7.7582	Sterimol/L: 15.2085

Surface and Volume Properties
Accessible surface: 511.579	Positive charged surface: 276.248	Negative charged surface: 235.331	Volume: 262
Hydrophobic surface: 424.684	Hydrophilic surface: 86.895

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.