MMsINC Database Search


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MMsINC code: MMs03214909

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)CC1CC=C(C)C

InChI:

InChI=1/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2934 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.44779	SlogP: 3.4282	Reactive groups: 0

Topological Properties
Globularity: 0.119417	Sterimol/B1: 2.373	Sterimol/B2: 3.70094	Sterimol/B3: 4.75969
Sterimol/B4: 5.02815	Sterimol/L: 13.2352

Surface and Volume Properties
Accessible surface: 452.28	Positive charged surface: 261.298	Negative charged surface: 190.982	Volume: 235.5
Hydrophobic surface: 376.593	Hydrophilic surface: 75.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.