MMsINC Database Search


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MMsINC code: MMs02219110

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C(OCC)c1ccccc1)CC

InChI:

InChI=1/C11H16O2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7919 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.17887	SlogP: 2.8537	Reactive groups: 0

Topological Properties
Globularity: 0.081902	Sterimol/B1: 2.31716	Sterimol/B2: 3.11143	Sterimol/B3: 3.20731
Sterimol/B4: 7.8238	Sterimol/L: 11.62

Surface and Volume Properties
Accessible surface: 431.246	Positive charged surface: 281.012	Negative charged surface: 150.234	Volume: 196.625
Hydrophobic surface: 375.567	Hydrophilic surface: 55.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.