MMsINC Database Search


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MMsINC code: MMs00010511

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O=C(CC)c1ccccc1

InChI:

InChI=1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0064 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -1.89892	SlogP: 2.2793	Reactive groups: 0

Topological Properties
Globularity: 0.024246	Sterimol/B1: 2.37482	Sterimol/B2: 2.37616	Sterimol/B3: 3.74411
Sterimol/B4: 3.93566	Sterimol/L: 11.3271

Surface and Volume Properties
Accessible surface: 331.081	Positive charged surface: 196.456	Negative charged surface: 134.625	Volume: 146.375
Hydrophobic surface: 276.996	Hydrophilic surface: 54.085

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