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MMsINC code: MMs02406211

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

OC(=O)CCC(CC)(C)c1ccccc1

InChI:

InChI=1/C13H18O2/c1-3-13(2,10-9-12(14)15)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,14,15)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4157 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.35855	SlogP: 3.2191	Reactive groups: 0

Topological Properties
Globularity: 0.212657	Sterimol/B1: 2.25512	Sterimol/B2: 2.90749	Sterimol/B3: 5.46027
Sterimol/B4: 6.09676	Sterimol/L: 13.1028

Surface and Volume Properties
Accessible surface: 421.55	Positive charged surface: 254.041	Negative charged surface: 167.509	Volume: 219
Hydrophobic surface: 287.779	Hydrophilic surface: 133.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02406212
NCID-ZINC04789863