MMsINC Database Search


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MMsINC code: MMs00632111

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O(CC(C)C)c1c2c(cccc2)c(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5864 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.05	SlogP: 3.6871	Reactive groups: 1

Topological Properties
Globularity: 0.0346802	Sterimol/B1: 2.37189	Sterimol/B2: 3.73534	Sterimol/B3: 4.44752
Sterimol/B4: 5.94126	Sterimol/L: 13.4438

Surface and Volume Properties
Accessible surface: 458.745	Positive charged surface: 278.848	Negative charged surface: 170.312	Volume: 237
Hydrophobic surface: 354.82	Hydrophilic surface: 103.925

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.