MMsINC Database Search


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MMsINC code: MMs02333889

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

Oc1ccccc1C(=O)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5678 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.56741	SlogP: 2.621	Reactive groups: 0

Topological Properties
Globularity: 0.051131	Sterimol/B1: 2.48258	Sterimol/B2: 3.14501	Sterimol/B3: 3.53222
Sterimol/B4: 5.15507	Sterimol/L: 12.59

Surface and Volume Properties
Accessible surface: 388.83	Positive charged surface: 253.879	Negative charged surface: 134.951	Volume: 185.875
Hydrophobic surface: 287.378	Hydrophilic surface: 101.452

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.