MMsINC Database Search


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MMsINC code: MMs02865055

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)C(CCC)C)CCc1ccccc1

InChI:

InChI=1/C14H20O2/c1-3-7-12(2)14(15)16-11-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8906 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.26942	SlogP: 3.20847	Reactive groups: 0

Topological Properties
Globularity: 0.049965	Sterimol/B1: 2.69925	Sterimol/B2: 2.76808	Sterimol/B3: 4.07269
Sterimol/B4: 4.66208	Sterimol/L: 17.0935

Surface and Volume Properties
Accessible surface: 503.807	Positive charged surface: 332.815	Negative charged surface: 170.991	Volume: 242.75
Hydrophobic surface: 428.31	Hydrophilic surface: 75.497

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.