MMsINC Database Search


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MMsINC code: MMs02219749

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(=O)c1ccccc1C(C)(C)C

InChI:

InChI=1/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3184 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -3.37386	SlogP: 2.6823	Reactive groups: 0

Topological Properties
Globularity: 0.192284	Sterimol/B1: 2.81033	Sterimol/B2: 3.39004	Sterimol/B3: 3.65185
Sterimol/B4: 6.85954	Sterimol/L: 10.0609

Surface and Volume Properties
Accessible surface: 364.233	Positive charged surface: 225.062	Negative charged surface: 139.172	Volume: 183.75
Hydrophobic surface: 250.738	Hydrophilic surface: 113.495

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.