MMsINC Database Search


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MMsINC code: MMs01744125

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O1C(CC(CC1C)=C)c1ccc(O)cc1

InChI:

InChI=1/C13H16O2/c1-9-7-10(2)15-13(8-9)11-3-5-12(14)6-4-11/h3-6,10,13-14H,1,7-8H2,2H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4308 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.19829	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.159677	Sterimol/B1: 2.09204	Sterimol/B2: 2.6694	Sterimol/B3: 4.88351
Sterimol/B4: 5.6811	Sterimol/L: 12.863

Surface and Volume Properties
Accessible surface: 429.299	Positive charged surface: 273.885	Negative charged surface: 155.414	Volume: 212.5
Hydrophobic surface: 318.433	Hydrophilic surface: 110.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.