MMsINC Database Search


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MMsINC code: MMs02379768

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1CCCC1COc1ccc(cc1)C(C)C

InChI:

InChI=1/C14H20O2/c1-11(2)12-5-7-13(8-6-12)16-10-14-4-3-9-15-14/h5-8,11,14H,3-4,9-10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8269 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.63464	SlogP: 3.3678	Reactive groups: 0

Topological Properties
Globularity: 0.0536814	Sterimol/B1: 2.45218	Sterimol/B2: 2.67348	Sterimol/B3: 4.75724
Sterimol/B4: 5.0529	Sterimol/L: 15.4296

Surface and Volume Properties
Accessible surface: 487.371	Positive charged surface: 352.644	Negative charged surface: 134.727	Volume: 237.25
Hydrophobic surface: 428.015	Hydrophilic surface: 59.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.