MMsINC Database Search


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MMsINC code: MMs03246903

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

OC(=O)Cc1ccccc1C(C)(C)C

InChI:

InChI=1/C12H16O2/c1-12(2,3)10-7-5-4-6-9(10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3613 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.43533	SlogP: 2.61117	Reactive groups: 0

Topological Properties
Globularity: 0.275294	Sterimol/B1: 2.57519	Sterimol/B2: 2.72224	Sterimol/B3: 4.04561
Sterimol/B4: 7.36146	Sterimol/L: 9.97972

Surface and Volume Properties
Accessible surface: 386.39	Positive charged surface: 239.285	Negative charged surface: 147.104	Volume: 199.25
Hydrophobic surface: 261.186	Hydrophilic surface: 125.204

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

MMs03246904
PUBCHEM-ZINC05355749