MMsINC Database Search


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MMsINC code: MMs03234930

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)CC

InChI:

InChI=1/C11H12O2/c1-2-10(12)8-3-4-11-9(7-8)5-6-13-11/h3-4,7H,2,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0811 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.13317	SlogP: 2.21417	Reactive groups: 0

Topological Properties
Globularity: 0.0285381	Sterimol/B1: 2.67439	Sterimol/B2: 2.7297	Sterimol/B3: 3.09203
Sterimol/B4: 4.8019	Sterimol/L: 13.2699

Surface and Volume Properties
Accessible surface: 384.557	Positive charged surface: 261.402	Negative charged surface: 123.155	Volume: 179.5
Hydrophobic surface: 316.567	Hydrophilic surface: 67.99

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.