MMsINC Database Search


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MMsINC code: MMs02865784

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

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

InChI:

InChI=1/C14H20O2/c1-4-13(12-8-6-5-7-9-12)16-14(15)10-11(2)3/h5-9,11,13H,4,10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0183 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.53516	SlogP: 3.8225	Reactive groups: 1

Topological Properties
Globularity: 0.122625	Sterimol/B1: 2.43175	Sterimol/B2: 2.95679	Sterimol/B3: 3.92257
Sterimol/B4: 6.59269	Sterimol/L: 14.3993

Surface and Volume Properties
Accessible surface: 477.098	Positive charged surface: 317.004	Negative charged surface: 160.094	Volume: 241.875
Hydrophobic surface: 405.199	Hydrophilic surface: 71.899

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.