MMsINC Database Search


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MMsINC code: MMs02240799

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)CC(C)C)CCCc1ccccc1

InChI:

InChI=1/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8144 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.26942	SlogP: 3.20847	Reactive groups: 1

Topological Properties
Globularity: 0.0469313	Sterimol/B1: 2.28558	Sterimol/B2: 3.25278	Sterimol/B3: 3.41281
Sterimol/B4: 4.89817	Sterimol/L: 17.0909

Surface and Volume Properties
Accessible surface: 502.632	Positive charged surface: 337.523	Negative charged surface: 165.11	Volume: 242
Hydrophobic surface: 430.689	Hydrophilic surface: 71.943

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.