MMsINC Database Search


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MMsINC code: MMs02276197

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(=O)C(CCCC)c1ccccc1)CC

InChI:

InChI=1/C14H20O2/c1-3-5-11-13(14(15)16-4-2)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5161 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.90272	SlogP: 3.5235	Reactive groups: 0

Topological Properties
Globularity: 0.12096	Sterimol/B1: 2.36203	Sterimol/B2: 3.81531	Sterimol/B3: 3.8179
Sterimol/B4: 7.79255	Sterimol/L: 13.0141

Surface and Volume Properties
Accessible surface: 479.377	Positive charged surface: 327.046	Negative charged surface: 152.332	Volume: 242.125
Hydrophobic surface: 409.846	Hydrophilic surface: 69.531

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.