MMsINC Database Search


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MMsINC code: MMs00012800

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

OC(CO)(C)c1ccccc1

InChI:

InChI=1/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7453 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.28057	SlogP: 1.1979	Reactive groups: 0

Topological Properties
Globularity: 0.17594	Sterimol/B1: 2.1635	Sterimol/B2: 2.82765	Sterimol/B3: 4.51883
Sterimol/B4: 4.73543	Sterimol/L: 10.7536

Surface and Volume Properties
Accessible surface: 350.846	Positive charged surface: 219.44	Negative charged surface: 131.406	Volume: 156.25
Hydrophobic surface: 248.85	Hydrophilic surface: 101.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.