MMsINC Database Search


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MMsINC code: MMs00023030

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C)c1ccc(cc1C=O)C(C)C

InChI:

InChI=1/C11H14O2/c1-8(2)9-4-5-11(13-3)10(6-9)7-12/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0655 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.94573	SlogP: 2.6311	Reactive groups: 1

Topological Properties
Globularity: 0.105146	Sterimol/B1: 2.37415	Sterimol/B2: 3.1354	Sterimol/B3: 4.87379
Sterimol/B4: 5.40395	Sterimol/L: 11.8992

Surface and Volume Properties
Accessible surface: 390.679	Positive charged surface: 286.895	Negative charged surface: 103.784	Volume: 188.25
Hydrophobic surface: 290.728	Hydrophilic surface: 99.951

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.