MMsINC Database Search


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MMsINC code: MMs02377324

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(CC(C)C)C)C(=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5144 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.71471	SlogP: 3.20687	Reactive groups: 1

Topological Properties
Globularity: 0.0830992	Sterimol/B1: 2.16322	Sterimol/B2: 2.68569	Sterimol/B3: 4.69196
Sterimol/B4: 6.1047	Sterimol/L: 14.4729

Surface and Volume Properties
Accessible surface: 483.407	Positive charged surface: 320.564	Negative charged surface: 162.844	Volume: 242.375
Hydrophobic surface: 403.164	Hydrophilic surface: 80.243

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.