MMsINC Database Search


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MMsINC code: MMs02303500

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

Oc1c2c(ccc1C(=O)CC(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1672 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.44529	SlogP: 3.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0315586	Sterimol/B1: 2.37202	Sterimol/B2: 2.97992	Sterimol/B3: 3.72392
Sterimol/B4: 5.42231	Sterimol/L: 14.9087

Surface and Volume Properties
Accessible surface: 448.85	Positive charged surface: 277.377	Negative charged surface: 162.374	Volume: 235
Hydrophobic surface: 353.384	Hydrophilic surface: 95.466

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.