MMsINC Database Search


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MMsINC code: MMs03336881

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)Cc1ccc(cc1)CC(C)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8056 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.17487	SlogP: 2.99064	Reactive groups: 1

Topological Properties
Globularity: 0.0476995	Sterimol/B1: 3.03789	Sterimol/B2: 3.5721	Sterimol/B3: 3.7398
Sterimol/B4: 3.76726	Sterimol/L: 16.8327

Surface and Volume Properties
Accessible surface: 489.503	Positive charged surface: 345.002	Negative charged surface: 144.502	Volume: 242.625
Hydrophobic surface: 392.437	Hydrophilic surface: 97.066

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