MMsINC Database Search


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MMsINC code: MMs02339751

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C(C)=C1CC=C(C)C

InChI:

InChI=1/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.759 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.34175	SlogP: 3.7384	Reactive groups: 1

Topological Properties
Globularity: 0.0985095	Sterimol/B1: 2.27004	Sterimol/B2: 2.99539	Sterimol/B3: 4.07319
Sterimol/B4: 7.57371	Sterimol/L: 13.8319

Surface and Volume Properties
Accessible surface: 462.847	Positive charged surface: 272.035	Negative charged surface: 190.811	Volume: 247.375
Hydrophobic surface: 392.101	Hydrophilic surface: 70.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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.