MMsINC Database Search


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MMsINC code: MMs02864090

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)c1ccccc1)C(CCC(C)C)C

InChI:

InChI=1/C14H20O2/c1-11(2)9-10-12(3)16-14(15)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6648 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.16846	SlogP: 3.6681	Reactive groups: 0

Topological Properties
Globularity: 0.0865402	Sterimol/B1: 3.30923	Sterimol/B2: 3.68439	Sterimol/B3: 4.31345
Sterimol/B4: 5.33191	Sterimol/L: 14.4205

Surface and Volume Properties
Accessible surface: 492.945	Positive charged surface: 313.719	Negative charged surface: 179.226	Volume: 243.25
Hydrophobic surface: 399.688	Hydrophilic surface: 93.257

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.