MMsINC Database Search


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MMsINC code: MMs02257732

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(CCO)c1ccccc1C(C)C

InChI:

InChI=1/C11H16O2/c1-9(2)10-5-3-4-6-11(10)13-8-7-12/h3-6,9,12H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5401 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.42363	SlogP: 2.1811	Reactive groups: 0

Topological Properties
Globularity: 0.134402	Sterimol/B1: 2.38292	Sterimol/B2: 2.6711	Sterimol/B3: 4.85895
Sterimol/B4: 7.10322	Sterimol/L: 10.7423

Surface and Volume Properties
Accessible surface: 416.293	Positive charged surface: 295.614	Negative charged surface: 120.679	Volume: 194.75
Hydrophobic surface: 324.95	Hydrophilic surface: 91.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.