MMsINC Database Search


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MMsINC code: MMs02860387

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

Oc1ccccc1C(OCCCCCC)=O

InChI:

InChI=1/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1278 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -3.4793	SlogP: 3.1293	Reactive groups: 0

Topological Properties
Globularity: 0.0156977	Sterimol/B1: 2.40338	Sterimol/B2: 2.51129	Sterimol/B3: 3.82618
Sterimol/B4: 4.63904	Sterimol/L: 17.1795

Surface and Volume Properties
Accessible surface: 491.142	Positive charged surface: 345.674	Negative charged surface: 145.467	Volume: 233.125
Hydrophobic surface: 393.269	Hydrophilic surface: 97.873

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.