MMsINC Database Search


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MMsINC code: MMs02217464

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1c(cc(cc1C)CO)C

InChI:

InChI=1/C9H12O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,10-11H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6835 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.11489	SlogP: 1.76774	Reactive groups: 0

Topological Properties
Globularity: 0.066674	Sterimol/B1: 2.24324	Sterimol/B2: 2.48917	Sterimol/B3: 2.64516
Sterimol/B4: 7.25794	Sterimol/L: 10.2743

Surface and Volume Properties
Accessible surface: 355.864	Positive charged surface: 241.237	Negative charged surface: 114.628	Volume: 159.5
Hydrophobic surface: 256.688	Hydrophilic surface: 99.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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.