MMsINC Database Search


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MMsINC code: MMs02886390

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(CCc1ccccc1)CC=O

InChI:

InChI=1/C10H12O2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.408 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.5951	SlogP: 1.44457	Reactive groups: 1

Topological Properties
Globularity: 0.0627808	Sterimol/B1: 2.30265	Sterimol/B2: 3.61149	Sterimol/B3: 3.65444
Sterimol/B4: 3.67291	Sterimol/L: 13.733

Surface and Volume Properties
Accessible surface: 392.046	Positive charged surface: 251.812	Negative charged surface: 140.234	Volume: 173.125
Hydrophobic surface: 317.726	Hydrophilic surface: 74.32

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.