MMsINC Database Search


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MMsINC code: MMs00011754

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O=C1C(=CC(=CC1=O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3101 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.85239	SlogP: 3.0832	Reactive groups: 1

Topological Properties
Globularity: 0.156311	Sterimol/B1: 3.57782	Sterimol/B2: 3.66165	Sterimol/B3: 4.44101
Sterimol/B4: 4.85866	Sterimol/L: 11.9317

Surface and Volume Properties
Accessible surface: 442.319	Positive charged surface: 264.991	Negative charged surface: 177.328	Volume: 237
Hydrophobic surface: 260.609	Hydrophilic surface: 181.71

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.