MMsINC Database Search


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MMsINC code: MMs03529474

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(Cc1ccc(cc1)C)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C17H16O2/c1-14-7-9-16(10-8-14)13-19-17(18)12-11-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1607 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.51425	SlogP: 4.01802	Reactive groups: 0

Topological Properties
Globularity: 0.0517679	Sterimol/B1: 2.96549	Sterimol/B2: 3.6159	Sterimol/B3: 4.15275
Sterimol/B4: 4.17863	Sterimol/L: 16.6787

Surface and Volume Properties
Accessible surface: 524.027	Positive charged surface: 304.454	Negative charged surface: 219.573	Volume: 262.375
Hydrophobic surface: 496.784	Hydrophilic surface: 27.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.