MMsINC Database Search


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MMsINC code: MMs00021741

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7868 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.17751	SlogP: 2.6522	Reactive groups: 0

Topological Properties
Globularity: 0.0858795	Sterimol/B1: 3.06057	Sterimol/B2: 3.10919	Sterimol/B3: 3.38923
Sterimol/B4: 4.168	Sterimol/L: 13.3622

Surface and Volume Properties
Accessible surface: 412.293	Positive charged surface: 259.603	Negative charged surface: 152.691	Volume: 188.75
Hydrophobic surface: 336.33	Hydrophilic surface: 75.963

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.