MMsINC Database Search


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MMsINC code: MMs02272151

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C)c1ccc(cc1)C1(O)CCCCC1

InChI:

InChI=1/C13H18O2/c1-15-12-7-5-11(6-8-12)13(14)9-3-2-4-10-13/h5-8,14H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1649 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.67742	SlogP: 3.1584	Reactive groups: 0

Topological Properties
Globularity: 0.0882909	Sterimol/B1: 2.76091	Sterimol/B2: 3.16531	Sterimol/B3: 3.59305
Sterimol/B4: 4.78926	Sterimol/L: 13.9933

Surface and Volume Properties
Accessible surface: 426.8	Positive charged surface: 313.091	Negative charged surface: 113.709	Volume: 216.75
Hydrophobic surface: 390.8	Hydrophilic surface: 36

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.