MMsINC Database Search


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MMsINC code: MMs01689461

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5849 kcal/mol

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

Topological Properties
Globularity: 0.00589289	Sterimol/B1: 2.19852	Sterimol/B2: 2.46622	Sterimol/B3: 2.55949
Sterimol/B4: 5.92039	Sterimol/L: 16.2966

Surface and Volume Properties
Accessible surface: 509.954	Positive charged surface: 271.338	Negative charged surface: 238.616	Volume: 260.375
Hydrophobic surface: 423.208	Hydrophilic surface: 86.746

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.