MMsINC Database Search


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MMsINC code: MMs02863040

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=CCC(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C13H18O/c1-10(2)12-4-6-13(7-5-12)11(3)8-9-14/h4-7,9-11H,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1721 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.35396	SlogP: 3.5025	Reactive groups: 1

Topological Properties
Globularity: 0.126568	Sterimol/B1: 2.33064	Sterimol/B2: 2.49594	Sterimol/B3: 4.38755
Sterimol/B4: 4.729	Sterimol/L: 13.4289

Surface and Volume Properties
Accessible surface: 432.464	Positive charged surface: 281.686	Negative charged surface: 150.778	Volume: 216.125
Hydrophobic surface: 317.094	Hydrophilic surface: 115.37

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.