MMsINC Database Search


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MMsINC code: MMs02243378

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

O=C1CC(CC(=C1)C)c1ccccc1

InChI:

InChI=1/C13H14O/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-6,8,12H,7,9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2093 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -2.68817	SlogP: 3.0794	Reactive groups: 1

Topological Properties
Globularity: 0.152258	Sterimol/B1: 2.17921	Sterimol/B2: 3.56506	Sterimol/B3: 3.87496
Sterimol/B4: 6.38722	Sterimol/L: 12.4654

Surface and Volume Properties
Accessible surface: 398.386	Positive charged surface: 232.238	Negative charged surface: 166.149	Volume: 200
Hydrophobic surface: 348.833	Hydrophilic surface: 49.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.