MMsINC Database Search


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MMsINC code: MMs00047913

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)C(C)c1ccc(cc1)CC(C)C)C

InChI:

InChI=1/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6218 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.04943	SlogP: 3.16157	Reactive groups: 0

Topological Properties
Globularity: 0.0991409	Sterimol/B1: 2.56216	Sterimol/B2: 2.70127	Sterimol/B3: 4.74077
Sterimol/B4: 4.76454	Sterimol/L: 15.601

Surface and Volume Properties
Accessible surface: 475.116	Positive charged surface: 343.703	Negative charged surface: 131.414	Volume: 241.5
Hydrophobic surface: 387.388	Hydrophilic surface: 87.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.