MMsINC Database Search


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MMsINC code: MMs02175839

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

OC(C(O)(C)C)c1ccccc1

InChI:

InChI=1/C10H14O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,9,11-12H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5614 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.60778	SlogP: 1.5864	Reactive groups: 0

Topological Properties
Globularity: 0.150503	Sterimol/B1: 3.50668	Sterimol/B2: 3.52575	Sterimol/B3: 3.53274
Sterimol/B4: 3.93382	Sterimol/L: 11.0921

Surface and Volume Properties
Accessible surface: 355.176	Positive charged surface: 214.243	Negative charged surface: 140.933	Volume: 173.75
Hydrophobic surface: 255.193	Hydrophilic surface: 99.983

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.