MMsINC Database Search


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MMsINC code: MMs03295280

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(C=O)C1CCCc2c1cccc2

InChI:

InChI=1/C11H12O2/c12-8-13-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,8,11H,3,5,7H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.659 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.56375	SlogP: 2.33247	Reactive groups: 0

Topological Properties
Globularity: 0.099579	Sterimol/B1: 2.86541	Sterimol/B2: 2.99061	Sterimol/B3: 3.43923
Sterimol/B4: 6.23493	Sterimol/L: 10.3096

Surface and Volume Properties
Accessible surface: 368.163	Positive charged surface: 220.58	Negative charged surface: 147.583	Volume: 177
Hydrophobic surface: 294.391	Hydrophilic surface: 73.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.