MMsINC Database Search


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MMsINC code: MMs00023858

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1ccc(cc1)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9622 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.2006	SlogP: 1.58107	Reactive groups: 0

Topological Properties
Globularity: 0.0726739	Sterimol/B1: 2.18991	Sterimol/B2: 3.62181	Sterimol/B3: 3.62244
Sterimol/B4: 3.73888	Sterimol/L: 13.0543

Surface and Volume Properties
Accessible surface: 369.909	Positive charged surface: 265.714	Negative charged surface: 104.195	Volume: 162.5
Hydrophobic surface: 308.528	Hydrophilic surface: 61.381

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.