MMsINC Database Search


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MMsINC code: MMs03232024

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(C(=O)Cc1ccccc1)(C)C

InChI:

InChI=1/C11H14O2/c1-11(2,13)10(12)8-9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.293 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.20314	SlogP: 1.56907	Reactive groups: 1

Topological Properties
Globularity: 0.104436	Sterimol/B1: 2.29016	Sterimol/B2: 3.11699	Sterimol/B3: 3.50694
Sterimol/B4: 4.94994	Sterimol/L: 12.2098

Surface and Volume Properties
Accessible surface: 392.217	Positive charged surface: 238.701	Negative charged surface: 153.516	Volume: 187.875
Hydrophobic surface: 300.122	Hydrophilic surface: 92.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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.