MMsINC Database Search


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MMsINC code: MMs02858639

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(CCCCC)c1ccccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5877 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.30695	SlogP: 3.4582	Reactive groups: 0

Topological Properties
Globularity: 0.0211556	Sterimol/B1: 2.37685	Sterimol/B2: 2.38315	Sterimol/B3: 4.4637
Sterimol/B4: 5.12776	Sterimol/L: 14.6168

Surface and Volume Properties
Accessible surface: 464.939	Positive charged surface: 313.916	Negative charged surface: 151.023	Volume: 223.125
Hydrophobic surface: 406.73	Hydrophilic surface: 58.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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.