MMsINC Database Search


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MMsINC code: MMs02214730

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C)c1cc(ccc1)CCO

InChI:

InChI=1/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6695 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.26775	SlogP: 1.22997	Reactive groups: 0

Topological Properties
Globularity: 0.0632256	Sterimol/B1: 2.3505	Sterimol/B2: 2.52148	Sterimol/B3: 3.09303
Sterimol/B4: 5.35772	Sterimol/L: 12.0786

Surface and Volume Properties
Accessible surface: 362.666	Positive charged surface: 262.828	Negative charged surface: 99.8383	Volume: 159.5
Hydrophobic surface: 298.666	Hydrophilic surface: 64

Pharmacophoric Properties
Hydrogen bond donors: 1	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.