MMsINC Database Search


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MMsINC code: MMs00007845

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1741 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.49736	SlogP: 2.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0391218	Sterimol/B1: 2.3739	Sterimol/B2: 3.49414	Sterimol/B3: 3.62414
Sterimol/B4: 4.40803	Sterimol/L: 13.4866

Surface and Volume Properties
Accessible surface: 406.912	Positive charged surface: 255.3	Negative charged surface: 151.611	Volume: 191
Hydrophobic surface: 329.094	Hydrophilic surface: 77.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.