MMsINC Database Search


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MMsINC code: MMs02858809

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-3-5-11-16-14(15)13(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)=42.8564 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.58927	SlogP: 3.5235	Reactive groups: 0

Topological Properties
Globularity: 0.075014	Sterimol/B1: 3.03691	Sterimol/B2: 3.60489	Sterimol/B3: 3.71317
Sterimol/B4: 5.43686	Sterimol/L: 15.6929

Surface and Volume Properties
Accessible surface: 489.52	Positive charged surface: 332.697	Negative charged surface: 156.823	Volume: 242.375
Hydrophobic surface: 420.087	Hydrophilic surface: 69.433

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.