MMsINC Database Search


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MMsINC code: MMs02393373

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(C(=O)c1ccc(cc1)\C=C/c1ccccc1)CC

InChI:

InChI=1/C17H16O2/c1-2-19-17(18)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9937 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.968	SlogP: 4.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0592816	Sterimol/B1: 2.88148	Sterimol/B2: 3.7255	Sterimol/B3: 4.80248
Sterimol/B4: 5.16713	Sterimol/L: 15.1444

Surface and Volume Properties
Accessible surface: 499.143	Positive charged surface: 312.438	Negative charged surface: 186.705	Volume: 260.75
Hydrophobic surface: 437.698	Hydrophilic surface: 61.445

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.